[(E)-1,1-bis(methylsulfanyl)pent-3-enyl]benzene

C13H18S2 — CID 134919659

IUPAC[(E)-1,1-bis(methylsulfanyl)pent-3-enyl]benzene
SMILESC/C=C/CC(SC)(SC)c1ccccc1
InChIInChI=1S/C13H18S2/c1-4-5-11-13(14-2,15-3)12-9-7-6-8-10-12/h4-10H,11H2,1-3H3/b5-4+
InChIKeyYXOAWXRKSQNAFC-SNAWJCMRSA-N
MW238.42 g/mol
LogP4.53
Rot. Bonds5

About [(E)-1,1-bis(methylsulfanyl)pent-3-enyl]benzene

[(E)-1,1-bis(methylsulfanyl)pent-3-enyl]benzene (PubChem CID 134919659) has the molecular formula C13H18S2 and a molecular weight of 238.42 g/mol. Its IUPAC name is [(E)-1,1-bis(methylsulfanyl)pent-3-enyl]benzene.

Molecular Properties

Compound Name[(E)-1,1-bis(methylsulfanyl)pent-3-enyl]benzene
PubChem CID134919659
Molecular FormulaC13H18S2
Molecular Weight238.42 g/mol
Exact Mass238.08
IUPAC Name[(E)-1,1-bis(methylsulfanyl)pent-3-enyl]benzene
SMILESC/C=C/CC(SC)(SC)c1ccccc1
InChIInChI=1S/C13H18S2/c1-4-5-11-13(14-2,15-3)12-9-7-6-8-10-12/h4-10H,11H2,1-3H3/b5-4+
InChIKeyYXOAWXRKSQNAFC-SNAWJCMRSA-N
XLogP4.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.42
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1,1-bis(methylsulfanyl)pent-3-enyl]benzene?
The IUPAC name of [(E)-1,1-bis(methylsulfanyl)pent-3-enyl]benzene (CID 134919659) is [(E)-1,1-bis(methylsulfanyl)pent-3-enyl]benzene.
What is the SMILES notation for [(E)-1,1-bis(methylsulfanyl)pent-3-enyl]benzene?
The canonical SMILES for [(E)-1,1-bis(methylsulfanyl)pent-3-enyl]benzene is C/C=C/CC(SC)(SC)c1ccccc1.
What is the InChIKey of [(E)-1,1-bis(methylsulfanyl)pent-3-enyl]benzene?
The InChIKey is YXOAWXRKSQNAFC-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H18S2/c1-4-5-11-13(14-2,15-3)12-9-7-6-8-10-12/h4-10H,11H2,1-3H3/b5-4+.
What are the key properties of [(E)-1,1-bis(methylsulfanyl)pent-3-enyl]benzene?
[(E)-1,1-bis(methylsulfanyl)pent-3-enyl]benzene has a molecular weight of 238.42 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,1-bis(methylsulfanyl)pent-3-enyl]benzene is sourced from PubChem (CID 134919659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).