cyclohexyl (2S)-2-sulfanylpropanoate

C9H16O2S — CID 87171547

IUPACcyclohexyl (2S)-2-sulfanylpropanoate
SMILESC[C@H](S)C(=O)OC1CCCCC1
InChIInChI=1S/C9H16O2S/c1-7(12)9(10)11-8-5-3-2-4-6-8/h7-8,12H,2-6H2,1H3/t7-/m0/s1
InChIKeyHPUNLFNHNWXDCI-ZETCQYMHSA-N
MW188.29 g/mol
LogP2.18
Rot. Bonds2

About cyclohexyl (2S)-2-sulfanylpropanoate

cyclohexyl (2S)-2-sulfanylpropanoate (PubChem CID 87171547) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is cyclohexyl (2S)-2-sulfanylpropanoate.

Molecular Properties

Compound Namecyclohexyl (2S)-2-sulfanylpropanoate
PubChem CID87171547
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Namecyclohexyl (2S)-2-sulfanylpropanoate
SMILESC[C@H](S)C(=O)OC1CCCCC1
InChIInChI=1S/C9H16O2S/c1-7(12)9(10)11-8-5-3-2-4-6-8/h7-8,12H,2-6H2,1H3/t7-/m0/s1
InChIKeyHPUNLFNHNWXDCI-ZETCQYMHSA-N
XLogP2.18
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-sulfanylpropanoate?
The IUPAC name of cyclohexyl (2S)-2-sulfanylpropanoate (CID 87171547) is cyclohexyl (2S)-2-sulfanylpropanoate.
What is the SMILES notation for cyclohexyl (2S)-2-sulfanylpropanoate?
The canonical SMILES for cyclohexyl (2S)-2-sulfanylpropanoate is C[C@H](S)C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl (2S)-2-sulfanylpropanoate?
The InChIKey is HPUNLFNHNWXDCI-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16O2S/c1-7(12)9(10)11-8-5-3-2-4-6-8/h7-8,12H,2-6H2,1H3/t7-/m0/s1.
What are the key properties of cyclohexyl (2S)-2-sulfanylpropanoate?
cyclohexyl (2S)-2-sulfanylpropanoate has a molecular weight of 188.29 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2S)-2-sulfanylpropanoate is sourced from PubChem (CID 87171547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).