3-methylsulfanylprop-2-enylbenzene

C10H12S — CID 70387625

IUPAC3-methylsulfanylprop-2-enylbenzene
SMILESCSC=CCc1ccccc1
InChIInChI=1S/C10H12S/c1-11-9-5-8-10-6-3-2-4-7-10/h2-7,9H,8H2,1H3
InChIKeyPBULQVVFKBXFQN-UHFFFAOYSA-N
MW164.27 g/mol
LogP3.11
Rot. Bonds3

About 3-methylsulfanylprop-2-enylbenzene

3-methylsulfanylprop-2-enylbenzene (PubChem CID 70387625) has the molecular formula C10H12S and a molecular weight of 164.27 g/mol. Its IUPAC name is 3-methylsulfanylprop-2-enylbenzene.

Molecular Properties

Compound Name3-methylsulfanylprop-2-enylbenzene
PubChem CID70387625
Molecular FormulaC10H12S
Molecular Weight164.27 g/mol
Exact Mass164.07
IUPAC Name3-methylsulfanylprop-2-enylbenzene
SMILESCSC=CCc1ccccc1
InChIInChI=1S/C10H12S/c1-11-9-5-8-10-6-3-2-4-7-10/h2-7,9H,8H2,1H3
InChIKeyPBULQVVFKBXFQN-UHFFFAOYSA-N
XLogP3.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylprop-2-enylbenzene?
The IUPAC name of 3-methylsulfanylprop-2-enylbenzene (CID 70387625) is 3-methylsulfanylprop-2-enylbenzene.
What is the SMILES notation for 3-methylsulfanylprop-2-enylbenzene?
The canonical SMILES for 3-methylsulfanylprop-2-enylbenzene is CSC=CCc1ccccc1.
What is the InChIKey of 3-methylsulfanylprop-2-enylbenzene?
The InChIKey is PBULQVVFKBXFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12S/c1-11-9-5-8-10-6-3-2-4-7-10/h2-7,9H,8H2,1H3.
What are the key properties of 3-methylsulfanylprop-2-enylbenzene?
3-methylsulfanylprop-2-enylbenzene has a molecular weight of 164.27 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylprop-2-enylbenzene is sourced from PubChem (CID 70387625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).