1-prop-2-enylsulfanyloctan-1-ol

C11H22OS — CID 87630275

IUPAC1-prop-2-enylsulfanyloctan-1-ol
SMILESC=CCSC(O)CCCCCCC
InChIInChI=1S/C11H22OS/c1-3-5-6-7-8-9-11(12)13-10-4-2/h4,11-12H,2-3,5-10H2,1H3
InChIKeyMPRWWJMOJMIZFC-UHFFFAOYSA-N
MW202.36 g/mol
LogP3.58
Rot. Bonds9

About 1-prop-2-enylsulfanyloctan-1-ol

1-prop-2-enylsulfanyloctan-1-ol (PubChem CID 87630275) has the molecular formula C11H22OS and a molecular weight of 202.36 g/mol. Its IUPAC name is 1-prop-2-enylsulfanyloctan-1-ol.

Molecular Properties

Compound Name1-prop-2-enylsulfanyloctan-1-ol
PubChem CID87630275
Molecular FormulaC11H22OS
Molecular Weight202.36 g/mol
Exact Mass202.14
IUPAC Name1-prop-2-enylsulfanyloctan-1-ol
SMILESC=CCSC(O)CCCCCCC
InChIInChI=1S/C11H22OS/c1-3-5-6-7-8-9-11(12)13-10-4-2/h4,11-12H,2-3,5-10H2,1H3
InChIKeyMPRWWJMOJMIZFC-UHFFFAOYSA-N
XLogP3.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.36
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enylsulfanyloctan-1-ol?
The IUPAC name of 1-prop-2-enylsulfanyloctan-1-ol (CID 87630275) is 1-prop-2-enylsulfanyloctan-1-ol.
What is the SMILES notation for 1-prop-2-enylsulfanyloctan-1-ol?
The canonical SMILES for 1-prop-2-enylsulfanyloctan-1-ol is C=CCSC(O)CCCCCCC.
What is the InChIKey of 1-prop-2-enylsulfanyloctan-1-ol?
The InChIKey is MPRWWJMOJMIZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS/c1-3-5-6-7-8-9-11(12)13-10-4-2/h4,11-12H,2-3,5-10H2,1H3.
What are the key properties of 1-prop-2-enylsulfanyloctan-1-ol?
1-prop-2-enylsulfanyloctan-1-ol has a molecular weight of 202.36 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enylsulfanyloctan-1-ol is sourced from PubChem (CID 87630275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).