4-methylsulfanylocta-4,6-dien-1-ol

C9H16OS — CID 123770797

IUPAC4-methylsulfanylocta-4,6-dien-1-ol
SMILESCC=CC=C(CCCO)SC
InChIInChI=1S/C9H16OS/c1-3-4-6-9(11-2)7-5-8-10/h3-4,6,10H,5,7-8H2,1-2H3
InChIKeyVMKNGTKQECBHKC-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.58
Rot. Bonds5

About 4-methylsulfanylocta-4,6-dien-1-ol

4-methylsulfanylocta-4,6-dien-1-ol (PubChem CID 123770797) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 4-methylsulfanylocta-4,6-dien-1-ol.

Molecular Properties

Compound Name4-methylsulfanylocta-4,6-dien-1-ol
PubChem CID123770797
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name4-methylsulfanylocta-4,6-dien-1-ol
SMILESCC=CC=C(CCCO)SC
InChIInChI=1S/C9H16OS/c1-3-4-6-9(11-2)7-5-8-10/h3-4,6,10H,5,7-8H2,1-2H3
InChIKeyVMKNGTKQECBHKC-UHFFFAOYSA-N
XLogP2.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethylsulfanyldocosa-4,7,10,13,16,19-hexaen-1-ol
CID 25122254
(4E,8Z,11Z,14Z,17Z)-2-ethylsulfanylicosa-4,8,11,14,17-pentaen-1-ol
CID 25122614
(4E,7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-4,7,10,13,16,19-hexaen-1-ol
CID 59492217
(4E,7Z,10Z,13Z,16Z,19Z)-2-propylsulfanyldocosa-4,7,10,13,16,19-hexaen-1-ol
CID 59492221
(4E,8Z,11Z,14Z,17Z)-2-propylsulfanylicosa-4,8,11,14,17-pentaen-1-ol
CID 59492229
(4E,8Z,11Z,14Z,17Z)-2-methylsulfanylicosa-4,8,11,14,17-pentaen-1-ol
CID 59492233
(5Z,8Z,11Z,14Z,17Z)-2-methylsulfanylicosa-5,8,11,14,17-pentaen-1-ol
CID 59492246
(4E,7Z,10Z,13Z,16Z,19Z)-2-ethylsulfanyldocosa-4,7,10,13,16,19-hexaen-1-ol
CID 59492252
(4Z,7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-4,7,10,13,16,19-hexaen-1-ol
CID 59492267
2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutan-1-ol
CID 59565825
(4Z,7Z)-2-methyl-2-methylsulfanyldeca-4,7-dien-1-ol
CID 59931985
(1-Methylsulfanylcyclohexa-2,4-dien-1-yl)methanol
CID 69980558

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanylocta-4,6-dien-1-ol?
The IUPAC name of 4-methylsulfanylocta-4,6-dien-1-ol (CID 123770797) is 4-methylsulfanylocta-4,6-dien-1-ol.
What is the SMILES notation for 4-methylsulfanylocta-4,6-dien-1-ol?
The canonical SMILES for 4-methylsulfanylocta-4,6-dien-1-ol is CC=CC=C(CCCO)SC.
What is the InChIKey of 4-methylsulfanylocta-4,6-dien-1-ol?
The InChIKey is VMKNGTKQECBHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-3-4-6-9(11-2)7-5-8-10/h3-4,6,10H,5,7-8H2,1-2H3.
What are the key properties of 4-methylsulfanylocta-4,6-dien-1-ol?
4-methylsulfanylocta-4,6-dien-1-ol has a molecular weight of 172.29 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanylocta-4,6-dien-1-ol is sourced from PubChem (CID 123770797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).