2-methylsulfanylhexa-1,3,5-triene

C7H10S — CID 123672655

IUPAC2-methylsulfanylhexa-1,3,5-triene
SMILESC=CC=CC(=C)SC
InChIInChI=1S/C7H10S/c1-4-5-6-7(2)8-3/h4-6H,1-2H2,3H3
InChIKeyKKFBOEIPIQZOCP-UHFFFAOYSA-N
MW126.22 g/mol
LogP2.61
Rot. Bonds3

About 2-methylsulfanylhexa-1,3,5-triene

2-methylsulfanylhexa-1,3,5-triene (PubChem CID 123672655) has the molecular formula C7H10S and a molecular weight of 126.22 g/mol. Its IUPAC name is 2-methylsulfanylhexa-1,3,5-triene.

Molecular Properties

Compound Name2-methylsulfanylhexa-1,3,5-triene
PubChem CID123672655
Molecular FormulaC7H10S
Molecular Weight126.22 g/mol
Exact Mass126.05
IUPAC Name2-methylsulfanylhexa-1,3,5-triene
SMILESC=CC=CC(=C)SC
InChIInChI=1S/C7H10S/c1-4-5-6-7(2)8-3/h4-6H,1-2H2,3H3
InChIKeyKKFBOEIPIQZOCP-UHFFFAOYSA-N
XLogP2.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.22
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-methylsulfanylhexa-1,3,5-triene 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

(3Z)-2-(ethyldisulfanyl)hexa-1,3,5-triene
CID 89328763
(3Z)-5-methylsulfanylhexa-1,3,5-trien-2-ol
CID 143019199
2-bromohexa-1,3,5-triene
CID 91549125
(1Z)-N-methyl-3-methylsulfanylbuta-1,3-dien-1-amine
CID 148853023
(3Z,8Z)-5,7-dimethylideneundeca-1,3,8,10-tetraene
CID 143096583
(3Z)-7-methyl-5-methylideneocta-1,3,7-triene
CID 142221683
(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraene;methane
CID 156726265
6-methyl-5-methylidenehepta-1,3,6-triene
CID 54100301
6,6-dimethyl-5-methylidenehepta-1,3-diene
CID 72571250
7-methyl-5-methylideneocta-1,3-diene
CID 123347446
ethane;(2Z)-penta-2,4-dienamide
CID 143902044
hexa-1,3,5-trien-2-yl(trimethyl)azanium
CID 123638146

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylhexa-1,3,5-triene?
The IUPAC name of 2-methylsulfanylhexa-1,3,5-triene (CID 123672655) is 2-methylsulfanylhexa-1,3,5-triene.
What is the SMILES notation for 2-methylsulfanylhexa-1,3,5-triene?
The canonical SMILES for 2-methylsulfanylhexa-1,3,5-triene is C=CC=CC(=C)SC.
What is the InChIKey of 2-methylsulfanylhexa-1,3,5-triene?
The InChIKey is KKFBOEIPIQZOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10S/c1-4-5-6-7(2)8-3/h4-6H,1-2H2,3H3.
What are the key properties of 2-methylsulfanylhexa-1,3,5-triene?
2-methylsulfanylhexa-1,3,5-triene has a molecular weight of 126.22 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylhexa-1,3,5-triene is sourced from PubChem (CID 123672655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).