3,3-dimethylbutylsulfanylbenzene

C12H18S — CID 15739220

IUPAC3,3-dimethylbutylsulfanylbenzene
SMILESCC(C)(C)CCSc1ccccc1
InChIInChI=1S/C12H18S/c1-12(2,3)9-10-13-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeySBMJAACBYAHUDE-UHFFFAOYSA-N
MW194.34 g/mol
LogP4.21
Rot. Bonds3

About 3,3-dimethylbutylsulfanylbenzene

3,3-dimethylbutylsulfanylbenzene (PubChem CID 15739220) has the molecular formula C12H18S and a molecular weight of 194.34 g/mol. Its IUPAC name is 3,3-dimethylbutylsulfanylbenzene.

Molecular Properties

Compound Name3,3-dimethylbutylsulfanylbenzene
PubChem CID15739220
Molecular FormulaC12H18S
Molecular Weight194.34 g/mol
Exact Mass194.11
IUPAC Name3,3-dimethylbutylsulfanylbenzene
SMILESCC(C)(C)CCSc1ccccc1
InChIInChI=1S/C12H18S/c1-12(2,3)9-10-13-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeySBMJAACBYAHUDE-UHFFFAOYSA-N
XLogP4.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.34
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutylsulfanylbenzene?
The IUPAC name of 3,3-dimethylbutylsulfanylbenzene (CID 15739220) is 3,3-dimethylbutylsulfanylbenzene.
What is the SMILES notation for 3,3-dimethylbutylsulfanylbenzene?
The canonical SMILES for 3,3-dimethylbutylsulfanylbenzene is CC(C)(C)CCSc1ccccc1.
What is the InChIKey of 3,3-dimethylbutylsulfanylbenzene?
The InChIKey is SBMJAACBYAHUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S/c1-12(2,3)9-10-13-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3.
What are the key properties of 3,3-dimethylbutylsulfanylbenzene?
3,3-dimethylbutylsulfanylbenzene has a molecular weight of 194.34 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutylsulfanylbenzene is sourced from PubChem (CID 15739220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).