Chemical ID: 3990787

c1c(c2c(s1)CCCC2)C(=O)O
Chemical ID:
3990787
Name [?]:
4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid
SMILES [?]:
c1c(c2c(s1)CCCC2)C(=O)O
InChi [?]:
InChI=1/C9H10O2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h5H,1-4H2,(H,10,11)
InChi Info:
AuxInfo=1/1/N:8,7,9,6,1,3,2,4,10,11,12,5/E:(10,11)/rA:12nCCCCSCCCCCOO/rB:d1;s2;d3;s1s4;s4;s6;s7;s3s8;s2;d10;s10;/rC:;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H10O2S
All Atoms:12
Heavy Atoms:12
Chiral Atoms:0
ZAP Information [?]
Total:6.86372
Area:326.689
Solvation:-1.3035
Coulombic:-28.3638
Bond Count [?]
All:13
Single:10
Double:3
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:182.24
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:1.36
LogP (Chemaxon):2.06

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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