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

C12H22OS — CID 106651095

IUPAC1-(cycloocten-1-yl)-3-methylsulfanylpropan-1-ol
SMILESCSCCC(O)C1=CCCCCCC1
InChIInChI=1S/C12H22OS/c1-14-10-9-12(13)11-7-5-3-2-4-6-8-11/h7,12-13H,2-6,8-10H2,1H3
InChIKeyVFFKOIWZZYSDOL-UHFFFAOYSA-N
MW214.37 g/mol
LogP3.38
Rot. Bonds4

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

1-(cycloocten-1-yl)-3-methylsulfanylpropan-1-ol (PubChem CID 106651095) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 1-(cycloocten-1-yl)-3-methylsulfanylpropan-1-ol.

Molecular Properties

Compound Name1-(cycloocten-1-yl)-3-methylsulfanylpropan-1-ol
PubChem CID106651095
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name1-(cycloocten-1-yl)-3-methylsulfanylpropan-1-ol
SMILESCSCCC(O)C1=CCCCCCC1
InChIInChI=1S/C12H22OS/c1-14-10-9-12(13)11-7-5-3-2-4-6-8-11/h7,12-13H,2-6,8-10H2,1H3
InChIKeyVFFKOIWZZYSDOL-UHFFFAOYSA-N
XLogP3.38
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.38
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-(cycloocten-1-yl)-3-methylsulfanylpropan-1-ol?
The IUPAC name of 1-(cycloocten-1-yl)-3-methylsulfanylpropan-1-ol (CID 106651095) is 1-(cycloocten-1-yl)-3-methylsulfanylpropan-1-ol.
What is the SMILES notation for 1-(cycloocten-1-yl)-3-methylsulfanylpropan-1-ol?
The canonical SMILES for 1-(cycloocten-1-yl)-3-methylsulfanylpropan-1-ol is CSCCC(O)C1=CCCCCCC1.
What is the InChIKey of 1-(cycloocten-1-yl)-3-methylsulfanylpropan-1-ol?
The InChIKey is VFFKOIWZZYSDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-14-10-9-12(13)11-7-5-3-2-4-6-8-11/h7,12-13H,2-6,8-10H2,1H3.
What are the key properties of 1-(cycloocten-1-yl)-3-methylsulfanylpropan-1-ol?
1-(cycloocten-1-yl)-3-methylsulfanylpropan-1-ol has a molecular weight of 214.37 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cycloocten-1-yl)-3-methylsulfanylpropan-1-ol is sourced from PubChem (CID 106651095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).