1-(cyclohepten-1-yl)-3-methylsulfanylpropan-1-ol

C11H20OS — CID 106651097

IUPAC1-(cyclohepten-1-yl)-3-methylsulfanylpropan-1-ol
SMILESCSCCC(O)C1=CCCCCC1
InChIInChI=1S/C11H20OS/c1-13-9-8-11(12)10-6-4-2-3-5-7-10/h6,11-12H,2-5,7-9H2,1H3
InChIKeyNCCLPWWWCDXOMH-UHFFFAOYSA-N
MW200.35 g/mol
LogP2.99
Rot. Bonds4

About 1-(cyclohepten-1-yl)-3-methylsulfanylpropan-1-ol

1-(cyclohepten-1-yl)-3-methylsulfanylpropan-1-ol (PubChem CID 106651097) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 1-(cyclohepten-1-yl)-3-methylsulfanylpropan-1-ol.

Molecular Properties

Compound Name1-(cyclohepten-1-yl)-3-methylsulfanylpropan-1-ol
PubChem CID106651097
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name1-(cyclohepten-1-yl)-3-methylsulfanylpropan-1-ol
SMILESCSCCC(O)C1=CCCCCC1
InChIInChI=1S/C11H20OS/c1-13-9-8-11(12)10-6-4-2-3-5-7-10/h6,11-12H,2-5,7-9H2,1H3
InChIKeyNCCLPWWWCDXOMH-UHFFFAOYSA-N
XLogP2.99
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohepten-1-yl)-3-methylsulfanylpropan-1-ol?
The IUPAC name of 1-(cyclohepten-1-yl)-3-methylsulfanylpropan-1-ol (CID 106651097) is 1-(cyclohepten-1-yl)-3-methylsulfanylpropan-1-ol.
What is the SMILES notation for 1-(cyclohepten-1-yl)-3-methylsulfanylpropan-1-ol?
The canonical SMILES for 1-(cyclohepten-1-yl)-3-methylsulfanylpropan-1-ol is CSCCC(O)C1=CCCCCC1.
What is the InChIKey of 1-(cyclohepten-1-yl)-3-methylsulfanylpropan-1-ol?
The InChIKey is NCCLPWWWCDXOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-13-9-8-11(12)10-6-4-2-3-5-7-10/h6,11-12H,2-5,7-9H2,1H3.
What are the key properties of 1-(cyclohepten-1-yl)-3-methylsulfanylpropan-1-ol?
1-(cyclohepten-1-yl)-3-methylsulfanylpropan-1-ol has a molecular weight of 200.35 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohepten-1-yl)-3-methylsulfanylpropan-1-ol is sourced from PubChem (CID 106651097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).