2,2-dimethylpropylsulfanylbenzene

C11H16S — CID 579956

IUPAC2,2-dimethylpropylsulfanylbenzene
SMILESCC(C)(C)CSc1ccccc1
InChIInChI=1S/C11H16S/c1-11(2,3)9-12-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyOGILWELMFMDAJR-UHFFFAOYSA-N
MW180.32 g/mol
LogP3.82
Rot. Bonds2

About 2,2-dimethylpropylsulfanylbenzene

2,2-dimethylpropylsulfanylbenzene (PubChem CID 579956) has the molecular formula C11H16S and a molecular weight of 180.32 g/mol. Its IUPAC name is 2,2-dimethylpropylsulfanylbenzene.

Molecular Properties

Compound Name2,2-dimethylpropylsulfanylbenzene
PubChem CID579956
Molecular FormulaC11H16S
Molecular Weight180.32 g/mol
Exact Mass180.10
IUPAC Name2,2-dimethylpropylsulfanylbenzene
SMILESCC(C)(C)CSc1ccccc1
InChIInChI=1S/C11H16S/c1-11(2,3)9-12-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyOGILWELMFMDAJR-UHFFFAOYSA-N
XLogP3.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.32
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropylsulfanylbenzene?
The IUPAC name of 2,2-dimethylpropylsulfanylbenzene (CID 579956) is 2,2-dimethylpropylsulfanylbenzene.
What is the SMILES notation for 2,2-dimethylpropylsulfanylbenzene?
The canonical SMILES for 2,2-dimethylpropylsulfanylbenzene is CC(C)(C)CSc1ccccc1.
What is the InChIKey of 2,2-dimethylpropylsulfanylbenzene?
The InChIKey is OGILWELMFMDAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16S/c1-11(2,3)9-12-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of 2,2-dimethylpropylsulfanylbenzene?
2,2-dimethylpropylsulfanylbenzene has a molecular weight of 180.32 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropylsulfanylbenzene is sourced from PubChem (CID 579956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).