4-methylpent-3-en-1-ynylsulfanylbenzene

C12H12S — CID 10012708

IUPAC4-methylpent-3-en-1-ynylsulfanylbenzene
SMILESCC(C)=CC#CSc1ccccc1
InChIInChI=1S/C12H12S/c1-11(2)7-6-10-13-12-8-4-3-5-9-12/h3-5,7-9H,1-2H3
InChIKeyZWCULRIDOAXEBD-UHFFFAOYSA-N
MW188.29 g/mol
LogP3.71
Rot. Bonds1

About 4-methylpent-3-en-1-ynylsulfanylbenzene

4-methylpent-3-en-1-ynylsulfanylbenzene (PubChem CID 10012708) has the molecular formula C12H12S and a molecular weight of 188.29 g/mol. Its IUPAC name is 4-methylpent-3-en-1-ynylsulfanylbenzene.

Molecular Properties

Compound Name4-methylpent-3-en-1-ynylsulfanylbenzene
PubChem CID10012708
Molecular FormulaC12H12S
Molecular Weight188.29 g/mol
Exact Mass188.07
IUPAC Name4-methylpent-3-en-1-ynylsulfanylbenzene
SMILESCC(C)=CC#CSc1ccccc1
InChIInChI=1S/C12H12S/c1-11(2)7-6-10-13-12-8-4-3-5-9-12/h3-5,7-9H,1-2H3
InChIKeyZWCULRIDOAXEBD-UHFFFAOYSA-N
XLogP3.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-methylhept-5-en-3-ynylbenzene
CID 102338437
4-phenylsulfanylbut-1-en-3-ynylsulfanylbenzene
CID 71368652
2-methylbut-2-ene;2-phenylethynylbenzene
CID 143689109
(E)-3-phenylsulfanylbut-2-enenitrile
CID 12582531
2-methylprop-1-enyl(2-phenylethynyl)silane
CID 175539957
2-[(2-methylpropan-2-yl)oxy]ethynylsulfanylbenzene
CID 12714702
ethyl 3-phenylsulfanylprop-2-ynoate
CID 12741378
2-phenylselanylethynylsulfanylbenzene
CID 14640001
1-(2-phenylsulfanylethynyl)naphthalene
CID 141231392
hydrogen peroxide;methylsulfanylbenzene
CID 87661079
2-(2-phenylsulfanylethynyl)pyridin-3-ol
CID 14948593
methyl phenylsulfanylformate
CID 10241190

Frequently Asked Questions

What is the IUPAC name of 4-methylpent-3-en-1-ynylsulfanylbenzene?
The IUPAC name of 4-methylpent-3-en-1-ynylsulfanylbenzene (CID 10012708) is 4-methylpent-3-en-1-ynylsulfanylbenzene.
What is the SMILES notation for 4-methylpent-3-en-1-ynylsulfanylbenzene?
The canonical SMILES for 4-methylpent-3-en-1-ynylsulfanylbenzene is CC(C)=CC#CSc1ccccc1.
What is the InChIKey of 4-methylpent-3-en-1-ynylsulfanylbenzene?
The InChIKey is ZWCULRIDOAXEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12S/c1-11(2)7-6-10-13-12-8-4-3-5-9-12/h3-5,7-9H,1-2H3.
What are the key properties of 4-methylpent-3-en-1-ynylsulfanylbenzene?
4-methylpent-3-en-1-ynylsulfanylbenzene has a molecular weight of 188.29 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpent-3-en-1-ynylsulfanylbenzene is sourced from PubChem (CID 10012708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).