(1S,4R)-4-propan-2-yl-3-sulfanylcyclohex-2-en-1-ol

C9H16OS — CID 89200138

IUPAC(1S,4R)-4-propan-2-yl-3-sulfanylcyclohex-2-en-1-ol
SMILESCC(C)[C@H]1CC[C@H](O)C=C1S
InChIInChI=1S/C9H16OS/c1-6(2)8-4-3-7(10)5-9(8)11/h5-8,10-11H,3-4H2,1-2H3/t7-,8+/m0/s1
InChIKeyBLRHDGIUWLKTIH-JGVFFNPUSA-N
MW172.29 g/mol
LogP2.23
Rot. Bonds1

About (1S,4R)-4-propan-2-yl-3-sulfanylcyclohex-2-en-1-ol

(1S,4R)-4-propan-2-yl-3-sulfanylcyclohex-2-en-1-ol (PubChem CID 89200138) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is (1S,4R)-4-propan-2-yl-3-sulfanylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1S,4R)-4-propan-2-yl-3-sulfanylcyclohex-2-en-1-ol
PubChem CID89200138
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name(1S,4R)-4-propan-2-yl-3-sulfanylcyclohex-2-en-1-ol
SMILESCC(C)[C@H]1CC[C@H](O)C=C1S
InChIInChI=1S/C9H16OS/c1-6(2)8-4-3-7(10)5-9(8)11/h5-8,10-11H,3-4H2,1-2H3/t7-,8+/m0/s1
InChIKeyBLRHDGIUWLKTIH-JGVFFNPUSA-N
XLogP2.23
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (1S,4R)-4-propan-2-yl-3-sulfanylcyclohex-2-en-1-ol?
The IUPAC name of (1S,4R)-4-propan-2-yl-3-sulfanylcyclohex-2-en-1-ol (CID 89200138) is (1S,4R)-4-propan-2-yl-3-sulfanylcyclohex-2-en-1-ol.
What is the SMILES notation for (1S,4R)-4-propan-2-yl-3-sulfanylcyclohex-2-en-1-ol?
The canonical SMILES for (1S,4R)-4-propan-2-yl-3-sulfanylcyclohex-2-en-1-ol is CC(C)[C@H]1CC[C@H](O)C=C1S.
What is the InChIKey of (1S,4R)-4-propan-2-yl-3-sulfanylcyclohex-2-en-1-ol?
The InChIKey is BLRHDGIUWLKTIH-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H16OS/c1-6(2)8-4-3-7(10)5-9(8)11/h5-8,10-11H,3-4H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of (1S,4R)-4-propan-2-yl-3-sulfanylcyclohex-2-en-1-ol?
(1S,4R)-4-propan-2-yl-3-sulfanylcyclohex-2-en-1-ol has a molecular weight of 172.29 g/mol, XLogP of 2.23, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-propan-2-yl-3-sulfanylcyclohex-2-en-1-ol is sourced from PubChem (CID 89200138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).