(2Z,4E)-6-methyl-6-sulfanylocta-2,4,7-trien-4-ol

C9H14OS — CID 89291623

IUPAC(2Z,4E)-6-methyl-6-sulfanylocta-2,4,7-trien-4-ol
SMILESC=CC(C)(S)/C=C(O)\C=C/C
InChIInChI=1S/C9H14OS/c1-4-6-8(10)7-9(3,11)5-2/h4-7,10-11H,2H2,1,3H3/b6-4-,8-7+
InChIKeySSKWRZCDBLYKKA-IQTBQJLQSA-N
MW170.28 g/mol
LogP2.88
Rot. Bonds3

About (2Z,4E)-6-methyl-6-sulfanylocta-2,4,7-trien-4-ol

(2Z,4E)-6-methyl-6-sulfanylocta-2,4,7-trien-4-ol (PubChem CID 89291623) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is (2Z,4E)-6-methyl-6-sulfanylocta-2,4,7-trien-4-ol.

Molecular Properties

Compound Name(2Z,4E)-6-methyl-6-sulfanylocta-2,4,7-trien-4-ol
PubChem CID89291623
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name(2Z,4E)-6-methyl-6-sulfanylocta-2,4,7-trien-4-ol
SMILESC=CC(C)(S)/C=C(O)\C=C/C
InChIInChI=1S/C9H14OS/c1-4-6-8(10)7-9(3,11)5-2/h4-7,10-11H,2H2,1,3H3/b6-4-,8-7+
InChIKeySSKWRZCDBLYKKA-IQTBQJLQSA-N
XLogP2.88
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2Z,4E)-6-methyl-6-sulfanylocta-2,4,7-trien-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E)-4,6,6-trimethylhepta-2,4-diene
CID 177420463
(3E,5Z)-hepta-1,3,5-trien-4-ol;methylboronic acid
CID 143329930
(3Z,5E,7E,8Z)-5,7-di(ethylidene)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyldeca-1,3,8-triene;ethane
CID 143385248
(4Z,6E)-3-tert-butyl-6-methoxy-3-methylocta-1,4,6-triene
CID 145179802
3-methylhexa-1,5-diene-3-thiol
CID 123943954
(2Z,4E)-6-methylhepta-2,4-dien-4-ol
CID 88856291
1,1-bis(sulfanyl)prop-2-en-1-ol
CID 123602556
benzene;ethene;hydrogen peroxide;prop-1-ene
CID 174991591
(Z)-N-ethenyl-2,2-dimethylhex-4-en-3-imine
CID 129035901
N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]thiohydroxylamine
CID 143724474
4-ethyl-3,5-dimethylideneocta-1,6-diene-4-thiol
CID 155719800
ethene;(Z)-2-methylidenepent-3-ene-1-thiol
CID 164863550

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-6-methyl-6-sulfanylocta-2,4,7-trien-4-ol?
The IUPAC name of (2Z,4E)-6-methyl-6-sulfanylocta-2,4,7-trien-4-ol (CID 89291623) is (2Z,4E)-6-methyl-6-sulfanylocta-2,4,7-trien-4-ol.
What is the SMILES notation for (2Z,4E)-6-methyl-6-sulfanylocta-2,4,7-trien-4-ol?
The canonical SMILES for (2Z,4E)-6-methyl-6-sulfanylocta-2,4,7-trien-4-ol is C=CC(C)(S)/C=C(O)\C=C/C.
What is the InChIKey of (2Z,4E)-6-methyl-6-sulfanylocta-2,4,7-trien-4-ol?
The InChIKey is SSKWRZCDBLYKKA-IQTBQJLQSA-N. The full InChI is InChI=1S/C9H14OS/c1-4-6-8(10)7-9(3,11)5-2/h4-7,10-11H,2H2,1,3H3/b6-4-,8-7+.
What are the key properties of (2Z,4E)-6-methyl-6-sulfanylocta-2,4,7-trien-4-ol?
(2Z,4E)-6-methyl-6-sulfanylocta-2,4,7-trien-4-ol has a molecular weight of 170.28 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-6-methyl-6-sulfanylocta-2,4,7-trien-4-ol is sourced from PubChem (CID 89291623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).