3-cycloheptylsulfanylpropanoic acid

C10H18O2S — CID 82926098

IUPAC3-cycloheptylsulfanylpropanoic acid
SMILESO=C(O)CCSC1CCCCCC1
InChIInChI=1S/C10H18O2S/c11-10(12)7-8-13-9-5-3-1-2-4-6-9/h9H,1-8H2,(H,11,12)
InChIKeyXNLLTGVGHBJYRH-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.92
Rot. Bonds4

About 3-cycloheptylsulfanylpropanoic acid

3-cycloheptylsulfanylpropanoic acid (PubChem CID 82926098) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 3-cycloheptylsulfanylpropanoic acid.

Molecular Properties

Compound Name3-cycloheptylsulfanylpropanoic acid
PubChem CID82926098
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name3-cycloheptylsulfanylpropanoic acid
SMILESO=C(O)CCSC1CCCCCC1
InChIInChI=1S/C10H18O2S/c11-10(12)7-8-13-9-5-3-1-2-4-6-9/h9H,1-8H2,(H,11,12)
InChIKeyXNLLTGVGHBJYRH-UHFFFAOYSA-N
XLogP2.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-aminocyclohexyl)sulfanylpropanoic acid
CID 163221540
3-cyclopentylsulfanylpropanehydrazide
CID 60782274
4-cyclohexylsulfanylpentanoic acid
CID 62213265
2-cyclohexylsulfanylhexanedioic acid
CID 155253397
2-cyclohexylsulfanylethanethiol
CID 12594005
3-cyclopentylsulfanyl-N'-hydroxypropanimidamide
CID 76982856
1,15-bis(cyclohexylsulfanyl)-4,4,12,12-tetrakis(3-cyclohexylsulfanylpropyl)pentadecane-7,9-dione
CID 167591392
butanedioic acid;cyclobutane
CID 157277656
3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
CID 43638375
(Z)-7-[(1R,2R,3S,4S)-3-(4-cyclohexylsulfanylbutyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70353113
4-cyclopentyl-4-oxobutanoic acid
CID 10630985
7-[3-(cyclohexylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 23317559

Frequently Asked Questions

What is the IUPAC name of 3-cycloheptylsulfanylpropanoic acid?
The IUPAC name of 3-cycloheptylsulfanylpropanoic acid (CID 82926098) is 3-cycloheptylsulfanylpropanoic acid.
What is the SMILES notation for 3-cycloheptylsulfanylpropanoic acid?
The canonical SMILES for 3-cycloheptylsulfanylpropanoic acid is O=C(O)CCSC1CCCCCC1.
What is the InChIKey of 3-cycloheptylsulfanylpropanoic acid?
The InChIKey is XNLLTGVGHBJYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c11-10(12)7-8-13-9-5-3-1-2-4-6-9/h9H,1-8H2,(H,11,12).
What are the key properties of 3-cycloheptylsulfanylpropanoic acid?
3-cycloheptylsulfanylpropanoic acid has a molecular weight of 202.32 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptylsulfanylpropanoic acid is sourced from PubChem (CID 82926098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).