(5E)-6-methylsulfanylhexa-1,5-dien-3-ol

C7H12OS — CID 5368094

IUPAC(5E)-6-methylsulfanylhexa-1,5-dien-3-ol
SMILESC=CC(O)C/C=C/SC
InChIInChI=1S/C7H12OS/c1-3-7(8)5-4-6-9-2/h3-4,6-8H,1,5H2,2H3/b6-4+
InChIKeyPPZDKFGOOJJRPC-GQCTYLIASA-N
MW144.24 g/mol
LogP1.80
Rot. Bonds4

About (5E)-6-methylsulfanylhexa-1,5-dien-3-ol

(5E)-6-methylsulfanylhexa-1,5-dien-3-ol (PubChem CID 5368094) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is (5E)-6-methylsulfanylhexa-1,5-dien-3-ol.

Molecular Properties

Compound Name(5E)-6-methylsulfanylhexa-1,5-dien-3-ol
PubChem CID5368094
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name(5E)-6-methylsulfanylhexa-1,5-dien-3-ol
SMILESC=CC(O)C/C=C/SC
InChIInChI=1S/C7H12OS/c1-3-7(8)5-4-6-9-2/h3-4,6-8H,1,5H2,2H3/b6-4+
InChIKeyPPZDKFGOOJJRPC-GQCTYLIASA-N
XLogP1.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 51.80
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 (5E)-6-methylsulfanylhexa-1,5-dien-3-ol?
The IUPAC name of (5E)-6-methylsulfanylhexa-1,5-dien-3-ol (CID 5368094) is (5E)-6-methylsulfanylhexa-1,5-dien-3-ol.
What is the SMILES notation for (5E)-6-methylsulfanylhexa-1,5-dien-3-ol?
The canonical SMILES for (5E)-6-methylsulfanylhexa-1,5-dien-3-ol is C=CC(O)C/C=C/SC.
What is the InChIKey of (5E)-6-methylsulfanylhexa-1,5-dien-3-ol?
The InChIKey is PPZDKFGOOJJRPC-GQCTYLIASA-N. The full InChI is InChI=1S/C7H12OS/c1-3-7(8)5-4-6-9-2/h3-4,6-8H,1,5H2,2H3/b6-4+.
What are the key properties of (5E)-6-methylsulfanylhexa-1,5-dien-3-ol?
(5E)-6-methylsulfanylhexa-1,5-dien-3-ol has a molecular weight of 144.24 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-6-methylsulfanylhexa-1,5-dien-3-ol is sourced from PubChem (CID 5368094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).