[(E)-4,4,4-tris(methylsulfanyl)but-1-enyl]benzene

C13H18S3 — CID 15833819

IUPAC[(E)-4,4,4-tris(methylsulfanyl)but-1-enyl]benzene
SMILESCSC(C/C=C/c1ccccc1)(SC)SC
InChIInChI=1S/C13H18S3/c1-14-13(15-2,16-3)11-7-10-12-8-5-4-6-9-12/h4-10H,11H2,1-3H3/b10-7+
InChIKeyACJJCINWRHPJBT-JXMROGBWSA-N
MW270.49 g/mol
LogP4.83
Rot. Bonds6

About [(E)-4,4,4-tris(methylsulfanyl)but-1-enyl]benzene

[(E)-4,4,4-tris(methylsulfanyl)but-1-enyl]benzene (PubChem CID 15833819) has the molecular formula C13H18S3 and a molecular weight of 270.49 g/mol. Its IUPAC name is [(E)-4,4,4-tris(methylsulfanyl)but-1-enyl]benzene.

Molecular Properties

Compound Name[(E)-4,4,4-tris(methylsulfanyl)but-1-enyl]benzene
PubChem CID15833819
Molecular FormulaC13H18S3
Molecular Weight270.49 g/mol
Exact Mass270.06
IUPAC Name[(E)-4,4,4-tris(methylsulfanyl)but-1-enyl]benzene
SMILESCSC(C/C=C/c1ccccc1)(SC)SC
InChIInChI=1S/C13H18S3/c1-14-13(15-2,16-3)11-7-10-12-8-5-4-6-9-12/h4-10H,11H2,1-3H3/b10-7+
InChIKeyACJJCINWRHPJBT-JXMROGBWSA-N
XLogP4.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.49
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-methylsulfanylprop-1-enyl]benzene
CID 5370626
[(E)-2-methyl-5-phenylpent-4-en-2-yl]benzene
CID 5370792
[(1E)-5-phenylpenta-1,4-dienyl]benzene
CID 91021368
[(E)-4-isocyano-4-methylpent-1-enyl]benzene
CID 58555273
(1,1-dimethoxy-4-phenylbut-3-enyl)silane
CID 174155985
benzene;but-1-enylbenzene
CID 157481332
[(E)-4-methyl-4-nitropent-1-enyl]benzene
CID 12811933
[(E)-4,4-bis(benzenesulfonyl)pent-1-enyl]benzene
CID 11015444
[(1E,4E)-hexa-1,4-dienyl]benzene
CID 13068859
3,3-dimethyl-2-methylidene-6-phenylhex-5-enoic acid
CID 174312615
[(E)-4,4-bis(methoxymethyl)-5-methylhex-1-enyl]benzene
CID 19985308
methylsulfanyl-[(E)-3-phenylprop-2-enyl]sulfanylmethanone
CID 11096252

Frequently Asked Questions

What is the IUPAC name of [(E)-4,4,4-tris(methylsulfanyl)but-1-enyl]benzene?
The IUPAC name of [(E)-4,4,4-tris(methylsulfanyl)but-1-enyl]benzene (CID 15833819) is [(E)-4,4,4-tris(methylsulfanyl)but-1-enyl]benzene.
What is the SMILES notation for [(E)-4,4,4-tris(methylsulfanyl)but-1-enyl]benzene?
The canonical SMILES for [(E)-4,4,4-tris(methylsulfanyl)but-1-enyl]benzene is CSC(C/C=C/c1ccccc1)(SC)SC.
What is the InChIKey of [(E)-4,4,4-tris(methylsulfanyl)but-1-enyl]benzene?
The InChIKey is ACJJCINWRHPJBT-JXMROGBWSA-N. The full InChI is InChI=1S/C13H18S3/c1-14-13(15-2,16-3)11-7-10-12-8-5-4-6-9-12/h4-10H,11H2,1-3H3/b10-7+.
What are the key properties of [(E)-4,4,4-tris(methylsulfanyl)but-1-enyl]benzene?
[(E)-4,4,4-tris(methylsulfanyl)but-1-enyl]benzene has a molecular weight of 270.49 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4,4,4-tris(methylsulfanyl)but-1-enyl]benzene is sourced from PubChem (CID 15833819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).