1-(methylsulfanylmethyl)-3-propan-2-ylbenzene

C11H16S — CID 91388847

IUPAC1-(methylsulfanylmethyl)-3-propan-2-ylbenzene
SMILESCSCc1cccc(C(C)C)c1
InChIInChI=1S/C11H16S/c1-9(2)11-6-4-5-10(7-11)8-12-3/h4-7,9H,8H2,1-3H3
InChIKeyVJFVBEPYCJLMSU-UHFFFAOYSA-N
MW180.32 g/mol
LogP3.67
Rot. Bonds3

About 1-(methylsulfanylmethyl)-3-propan-2-ylbenzene

1-(methylsulfanylmethyl)-3-propan-2-ylbenzene (PubChem CID 91388847) has the molecular formula C11H16S and a molecular weight of 180.32 g/mol. Its IUPAC name is 1-(methylsulfanylmethyl)-3-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(methylsulfanylmethyl)-3-propan-2-ylbenzene
PubChem CID91388847
Molecular FormulaC11H16S
Molecular Weight180.32 g/mol
Exact Mass180.10
IUPAC Name1-(methylsulfanylmethyl)-3-propan-2-ylbenzene
SMILESCSCc1cccc(C(C)C)c1
InChIInChI=1S/C11H16S/c1-9(2)11-6-4-5-10(7-11)8-12-3/h4-7,9H,8H2,1-3H3
InChIKeyVJFVBEPYCJLMSU-UHFFFAOYSA-N
XLogP3.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.32
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3-propan-2-ylphenyl)methanamine
CID 21085835
1-(2,2-difluoroethyl)-3-propan-2-ylbenzene
CID 177118676
1-(3-propan-2-ylphenyl)propan-2-ol
CID 21243708
[3-(methylsulfanylmethyl)phenyl]methanamine
CID 59652232
1-(hydroperoxymethyl)-3-propan-2-ylbenzene
CID 86217956
4-(3-propan-2-ylphenyl)butan-2-one
CID 129128469
4-[(3-propan-2-ylphenyl)methyl]aniline
CID 123873947
1-(methylperoxymethyl)-3-propan-2-ylbenzene
CID 21360564
1-(3-methylpentyl)-3-propan-2-ylbenzene
CID 168942891
N-(methylsulfanylmethyl)-3-propan-2-ylaniline
CID 139386106
2-methylbutane;methylsulfanylmethylbenzene
CID 143884311
1-(methylsulfanylmethyl)-3-nitrosobenzene
CID 88570572

Frequently Asked Questions

What is the IUPAC name of 1-(methylsulfanylmethyl)-3-propan-2-ylbenzene?
The IUPAC name of 1-(methylsulfanylmethyl)-3-propan-2-ylbenzene (CID 91388847) is 1-(methylsulfanylmethyl)-3-propan-2-ylbenzene.
What is the SMILES notation for 1-(methylsulfanylmethyl)-3-propan-2-ylbenzene?
The canonical SMILES for 1-(methylsulfanylmethyl)-3-propan-2-ylbenzene is CSCc1cccc(C(C)C)c1.
What is the InChIKey of 1-(methylsulfanylmethyl)-3-propan-2-ylbenzene?
The InChIKey is VJFVBEPYCJLMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16S/c1-9(2)11-6-4-5-10(7-11)8-12-3/h4-7,9H,8H2,1-3H3.
What are the key properties of 1-(methylsulfanylmethyl)-3-propan-2-ylbenzene?
1-(methylsulfanylmethyl)-3-propan-2-ylbenzene has a molecular weight of 180.32 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylsulfanylmethyl)-3-propan-2-ylbenzene is sourced from PubChem (CID 91388847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).