2-propylpent-4-ene-1,3-dithiol

C8H16S2 — CID 146231671

IUPAC2-propylpent-4-ene-1,3-dithiol
SMILESC=CC(S)C(CS)CCC
InChIInChI=1S/C8H16S2/c1-3-5-7(6-9)8(10)4-2/h4,7-10H,2-3,5-6H2,1H3
InChIKeyJSNAVNFVTCFRFR-UHFFFAOYSA-N
MW176.35 g/mol
LogP2.82
Rot. Bonds5

About 2-propylpent-4-ene-1,3-dithiol

2-propylpent-4-ene-1,3-dithiol (PubChem CID 146231671) has the molecular formula C8H16S2 and a molecular weight of 176.35 g/mol. Its IUPAC name is 2-propylpent-4-ene-1,3-dithiol.

Molecular Properties

Compound Name2-propylpent-4-ene-1,3-dithiol
PubChem CID146231671
Molecular FormulaC8H16S2
Molecular Weight176.35 g/mol
Exact Mass176.07
IUPAC Name2-propylpent-4-ene-1,3-dithiol
SMILESC=CC(S)C(CS)CCC
InChIInChI=1S/C8H16S2/c1-3-5-7(6-9)8(10)4-2/h4,7-10H,2-3,5-6H2,1H3
InChIKeyJSNAVNFVTCFRFR-UHFFFAOYSA-N
XLogP2.82
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.35
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3R,4S,6S)-7-fluoro-3,6-dimethylhept-1-ene-4-thiol
CID 89110210
6-Fluoro-4-methylocta-1,7-diene-3,5-dithiol
CID 137429114
(2R)-1-fluoro-2,3-dimethylhept-6-ene-1-thiol
CID 163638496
2-Butyl-4-pentenethiol
CID 129783071
1,3-bis[(E)-2-methylsulfanylethenyl]cyclopentane
CID 138985190
3-Ethenyloctane-1-thiol
CID 12400865
2,4,6-Trimethyloct-7-ene-1-thiol
CID 20298660
3,4-Bis(ethenyl)hexane-2,5-dithiol
CID 20581910
6,8,10-Trimethyldodeca-2,11-diene-1,5-dithiol
CID 57252280
(Z)-6-methyl-1-propan-2-ylsulfanylhept-1-ene
CID 59855724
2,4-Dimethylhex-1-ene-1-thiol
CID 59877406
3-Ethenylpentane-1,5-dithiol
CID 87461359

Frequently Asked Questions

What is the IUPAC name of 2-propylpent-4-ene-1,3-dithiol?
The IUPAC name of 2-propylpent-4-ene-1,3-dithiol (CID 146231671) is 2-propylpent-4-ene-1,3-dithiol.
What is the SMILES notation for 2-propylpent-4-ene-1,3-dithiol?
The canonical SMILES for 2-propylpent-4-ene-1,3-dithiol is C=CC(S)C(CS)CCC.
What is the InChIKey of 2-propylpent-4-ene-1,3-dithiol?
The InChIKey is JSNAVNFVTCFRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16S2/c1-3-5-7(6-9)8(10)4-2/h4,7-10H,2-3,5-6H2,1H3.
What are the key properties of 2-propylpent-4-ene-1,3-dithiol?
2-propylpent-4-ene-1,3-dithiol has a molecular weight of 176.35 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylpent-4-ene-1,3-dithiol is sourced from PubChem (CID 146231671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).