ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 3969510

Chemical ID:

3969510

Name [?]:

1-methyl-4-(p-tolyldisulfanyl)benzene

SMILES [?]:

Cc1ccc(cc1)SSc2ccc(cc2)C

InChi [?]:

InChI=1/C14H14S2/c1-11-3-7-13(8-4-11)15-16-14-9-5-12(2)6-10-14/h3-10H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,16,3,7,12,14,4,6,11,15,2,13,5,10,8,9/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/rA:16nCCCCCCCSSCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s13;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₄S₂
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	9.95456
Area:	427.364
Solvation:	-0.729538
Coulombic:	-4.14528

Bond Count [?]

All:	17
Single:	11
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	246.393
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	5.35
LogP (Chemaxon):	5.37

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value