(3E)-3-propylsulfanylhexa-1,3,5-triene

C9H14S — CID 142119111

IUPAC(3E)-3-propylsulfanylhexa-1,3,5-triene
SMILESC=C/C=C(\C=C)SCCC
InChIInChI=1S/C9H14S/c1-4-7-9(6-3)10-8-5-2/h4,6-7H,1,3,5,8H2,2H3/b9-7+
InChIKeyMKQXLMLCMGCSCZ-VQHVLOKHSA-N
MW154.28 g/mol
LogP3.39
Rot. Bonds5

About (3E)-3-propylsulfanylhexa-1,3,5-triene

(3E)-3-propylsulfanylhexa-1,3,5-triene (PubChem CID 142119111) has the molecular formula C9H14S and a molecular weight of 154.28 g/mol. Its IUPAC name is (3E)-3-propylsulfanylhexa-1,3,5-triene.

Molecular Properties

Compound Name(3E)-3-propylsulfanylhexa-1,3,5-triene
PubChem CID142119111
Molecular FormulaC9H14S
Molecular Weight154.28 g/mol
Exact Mass154.08
IUPAC Name(3E)-3-propylsulfanylhexa-1,3,5-triene
SMILESC=C/C=C(\C=C)SCCC
InChIInChI=1S/C9H14S/c1-4-7-9(6-3)10-8-5-2/h4,6-7H,1,3,5,8H2,2H3/b9-7+
InChIKeyMKQXLMLCMGCSCZ-VQHVLOKHSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.28
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3E)-3-propylsulfanylhexa-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

3-(Propylthio)propene
CID 98781
Allyl sec-butyl sulfide
CID 144394
2,7-Dihydrothiepine
CID 640541
Ethyl crotyl sulfide
CID 145498
Dicrotyl sulfide
CID 10964626
1-[(But-2-en-1-yl)sulfanyl]but-2-ene
CID 53837915
Crotyl propyl sulfide
CID 91339103
Allyl butyl sulfide
CID 219614
(e)-2-Butenyl propyl sulfide
CID 87100488
trans-1-(Ethylthio)-2-butene
CID 5462764
2-(Ethylthio)-1,3-butadiene
CID 13347621
1-[(E)-but-2-enyl]thiolan-1-ium
CID 19360852

Frequently Asked Questions

What is the IUPAC name of (3E)-3-propylsulfanylhexa-1,3,5-triene?
The IUPAC name of (3E)-3-propylsulfanylhexa-1,3,5-triene (CID 142119111) is (3E)-3-propylsulfanylhexa-1,3,5-triene.
What is the SMILES notation for (3E)-3-propylsulfanylhexa-1,3,5-triene?
The canonical SMILES for (3E)-3-propylsulfanylhexa-1,3,5-triene is C=C/C=C(\C=C)SCCC.
What is the InChIKey of (3E)-3-propylsulfanylhexa-1,3,5-triene?
The InChIKey is MKQXLMLCMGCSCZ-VQHVLOKHSA-N. The full InChI is InChI=1S/C9H14S/c1-4-7-9(6-3)10-8-5-2/h4,6-7H,1,3,5,8H2,2H3/b9-7+.
What are the key properties of (3E)-3-propylsulfanylhexa-1,3,5-triene?
(3E)-3-propylsulfanylhexa-1,3,5-triene has a molecular weight of 154.28 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-propylsulfanylhexa-1,3,5-triene is sourced from PubChem (CID 142119111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).