2-cycloheptylsulfanylpropanoic acid

C10H18O2S — CID 82925938

IUPAC2-cycloheptylsulfanylpropanoic acid
SMILESCC(SC1CCCCCC1)C(=O)O
InChIInChI=1S/C10H18O2S/c1-8(10(11)12)13-9-6-4-2-3-5-7-9/h8-9H,2-7H2,1H3,(H,11,12)
InChIKeyQNYCZKUHDMWBLB-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.92
Rot. Bonds3

About 2-cycloheptylsulfanylpropanoic acid

2-cycloheptylsulfanylpropanoic acid (PubChem CID 82925938) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 2-cycloheptylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-cycloheptylsulfanylpropanoic acid
PubChem CID82925938
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name2-cycloheptylsulfanylpropanoic acid
SMILESCC(SC1CCCCCC1)C(=O)O
InChIInChI=1S/C10H18O2S/c1-8(10(11)12)13-9-6-4-2-3-5-7-9/h8-9H,2-7H2,1H3,(H,11,12)
InChIKeyQNYCZKUHDMWBLB-UHFFFAOYSA-N
XLogP2.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 2-cycloheptylsulfanylpropanoic acid?
The IUPAC name of 2-cycloheptylsulfanylpropanoic acid (CID 82925938) is 2-cycloheptylsulfanylpropanoic acid.
What is the SMILES notation for 2-cycloheptylsulfanylpropanoic acid?
The canonical SMILES for 2-cycloheptylsulfanylpropanoic acid is CC(SC1CCCCCC1)C(=O)O.
What is the InChIKey of 2-cycloheptylsulfanylpropanoic acid?
The InChIKey is QNYCZKUHDMWBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-8(10(11)12)13-9-6-4-2-3-5-7-9/h8-9H,2-7H2,1H3,(H,11,12).
What are the key properties of 2-cycloheptylsulfanylpropanoic acid?
2-cycloheptylsulfanylpropanoic acid has a molecular weight of 202.32 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptylsulfanylpropanoic acid is sourced from PubChem (CID 82925938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).