butan-2-ylsulfanylmethylbenzene

C11H16S — CID 12709210

IUPACbutan-2-ylsulfanylmethylbenzene
SMILESCCC(C)SCc1ccccc1
InChIInChI=1S/C11H16S/c1-3-10(2)12-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyGUBFXXXZESLUIV-UHFFFAOYSA-N
MW180.32 g/mol
LogP3.72
Rot. Bonds4

About butan-2-ylsulfanylmethylbenzene

butan-2-ylsulfanylmethylbenzene (PubChem CID 12709210) has the molecular formula C11H16S and a molecular weight of 180.32 g/mol. Its IUPAC name is butan-2-ylsulfanylmethylbenzene.

Molecular Properties

Compound Namebutan-2-ylsulfanylmethylbenzene
PubChem CID12709210
Molecular FormulaC11H16S
Molecular Weight180.32 g/mol
Exact Mass180.10
IUPAC Namebutan-2-ylsulfanylmethylbenzene
SMILESCCC(C)SCc1ccccc1
InChIInChI=1S/C11H16S/c1-3-10(2)12-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyGUBFXXXZESLUIV-UHFFFAOYSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.32
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of butan-2-ylsulfanylmethylbenzene?
The IUPAC name of butan-2-ylsulfanylmethylbenzene (CID 12709210) is butan-2-ylsulfanylmethylbenzene.
What is the SMILES notation for butan-2-ylsulfanylmethylbenzene?
The canonical SMILES for butan-2-ylsulfanylmethylbenzene is CCC(C)SCc1ccccc1.
What is the InChIKey of butan-2-ylsulfanylmethylbenzene?
The InChIKey is GUBFXXXZESLUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16S/c1-3-10(2)12-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3.
What are the key properties of butan-2-ylsulfanylmethylbenzene?
butan-2-ylsulfanylmethylbenzene has a molecular weight of 180.32 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylsulfanylmethylbenzene is sourced from PubChem (CID 12709210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).