buta-2,3-dienylsulfanylmethylbenzene

C11H12S — CID 13027993

IUPACbuta-2,3-dienylsulfanylmethylbenzene
SMILESC=C=CCSCc1ccccc1
InChIInChI=1S/C11H12S/c1-2-3-9-12-10-11-7-5-4-6-8-11/h3-8H,1,9-10H2
InChIKeyAMUCRZDUHBXSTK-UHFFFAOYSA-N
MW176.28 g/mol
LogP3.26
Rot. Bonds4

About buta-2,3-dienylsulfanylmethylbenzene

buta-2,3-dienylsulfanylmethylbenzene (PubChem CID 13027993) has the molecular formula C11H12S and a molecular weight of 176.28 g/mol. Its IUPAC name is buta-2,3-dienylsulfanylmethylbenzene.

Molecular Properties

Compound Namebuta-2,3-dienylsulfanylmethylbenzene
PubChem CID13027993
Molecular FormulaC11H12S
Molecular Weight176.28 g/mol
Exact Mass176.07
IUPAC Namebuta-2,3-dienylsulfanylmethylbenzene
SMILESC=C=CCSCc1ccccc1
InChIInChI=1S/C11H12S/c1-2-3-9-12-10-11-7-5-4-6-8-11/h3-8H,1,9-10H2
InChIKeyAMUCRZDUHBXSTK-UHFFFAOYSA-N
XLogP3.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-benzylsulfanylprop-1-enylbenzene
CID 71388292
benzylsulfanylmethylbenzene;1,1'-biphenyl
CID 66703910
3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
iodomethylsulfanylmethylbenzene
CID 12664832
buta-2,3-dienoxymethylbenzene
CID 15393691
3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene
CID 15805005
[4-(benzylsulfanylmethyl)phenyl]oxidanium
CID 102123467
2-fluoroethylsulfanylmethylbenzene
CID 15639805
1-[[[(Z)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methylbenzene
CID 134183792
(NZ,R)-N-(2-benzylsulfanylethylidene)-2-methylpropane-2-sulfinamide
CID 162413640
1-fluoroethenylsulfanylmethylbenzene
CID 10877515
(E)-2-(benzylsulfanylmethyl)but-2-enenitrile
CID 10512362

Frequently Asked Questions

What is the IUPAC name of buta-2,3-dienylsulfanylmethylbenzene?
The IUPAC name of buta-2,3-dienylsulfanylmethylbenzene (CID 13027993) is buta-2,3-dienylsulfanylmethylbenzene.
What is the SMILES notation for buta-2,3-dienylsulfanylmethylbenzene?
The canonical SMILES for buta-2,3-dienylsulfanylmethylbenzene is C=C=CCSCc1ccccc1.
What is the InChIKey of buta-2,3-dienylsulfanylmethylbenzene?
The InChIKey is AMUCRZDUHBXSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12S/c1-2-3-9-12-10-11-7-5-4-6-8-11/h3-8H,1,9-10H2.
What are the key properties of buta-2,3-dienylsulfanylmethylbenzene?
buta-2,3-dienylsulfanylmethylbenzene has a molecular weight of 176.28 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for buta-2,3-dienylsulfanylmethylbenzene is sourced from PubChem (CID 13027993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).