1-(2-methylpropylsulfanyl)-2-prop-2-enylbenzene

C13H18S — CID 91655457

IUPAC1-(2-methylpropylsulfanyl)-2-prop-2-enylbenzene
SMILESC=CCc1ccccc1SCC(C)C
InChIInChI=1S/C13H18S/c1-4-7-12-8-5-6-9-13(12)14-10-11(2)3/h4-6,8-9,11H,1,7,10H2,2-3H3
InChIKeyFGGWCKZVQBDZPW-UHFFFAOYSA-N
MW206.35 g/mol
LogP4.16
Rot. Bonds5

About 1-(2-methylpropylsulfanyl)-2-prop-2-enylbenzene

1-(2-methylpropylsulfanyl)-2-prop-2-enylbenzene (PubChem CID 91655457) has the molecular formula C13H18S and a molecular weight of 206.35 g/mol. Its IUPAC name is 1-(2-methylpropylsulfanyl)-2-prop-2-enylbenzene.

Molecular Properties

Compound Name1-(2-methylpropylsulfanyl)-2-prop-2-enylbenzene
PubChem CID91655457
Molecular FormulaC13H18S
Molecular Weight206.35 g/mol
Exact Mass206.11
IUPAC Name1-(2-methylpropylsulfanyl)-2-prop-2-enylbenzene
SMILESC=CCc1ccccc1SCC(C)C
InChIInChI=1S/C13H18S/c1-4-7-12-8-5-6-9-13(12)14-10-11(2)3/h4-6,8-9,11H,1,7,10H2,2-3H3
InChIKeyFGGWCKZVQBDZPW-UHFFFAOYSA-N
XLogP4.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.35
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropylsulfanyl)-2-prop-2-enylbenzene?
The IUPAC name of 1-(2-methylpropylsulfanyl)-2-prop-2-enylbenzene (CID 91655457) is 1-(2-methylpropylsulfanyl)-2-prop-2-enylbenzene.
What is the SMILES notation for 1-(2-methylpropylsulfanyl)-2-prop-2-enylbenzene?
The canonical SMILES for 1-(2-methylpropylsulfanyl)-2-prop-2-enylbenzene is C=CCc1ccccc1SCC(C)C.
What is the InChIKey of 1-(2-methylpropylsulfanyl)-2-prop-2-enylbenzene?
The InChIKey is FGGWCKZVQBDZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18S/c1-4-7-12-8-5-6-9-13(12)14-10-11(2)3/h4-6,8-9,11H,1,7,10H2,2-3H3.
What are the key properties of 1-(2-methylpropylsulfanyl)-2-prop-2-enylbenzene?
1-(2-methylpropylsulfanyl)-2-prop-2-enylbenzene has a molecular weight of 206.35 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropylsulfanyl)-2-prop-2-enylbenzene is sourced from PubChem (CID 91655457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).