5,5-dimethyl-1-(2-methylpropylsulfanyl)hexane

C12H26S — CID 138647209

IUPAC5,5-dimethyl-1-(2-methylpropylsulfanyl)hexane
SMILESCC(C)CSCCCCC(C)(C)C
InChIInChI=1S/C12H26S/c1-11(2)10-13-9-7-6-8-12(3,4)5/h11H,6-10H2,1-5H3
InChIKeyOXIDLJCCRPJWKM-UHFFFAOYSA-N
MW202.41 g/mol
LogP4.59
Rot. Bonds6

About 5,5-dimethyl-1-(2-methylpropylsulfanyl)hexane

5,5-dimethyl-1-(2-methylpropylsulfanyl)hexane (PubChem CID 138647209) has the molecular formula C12H26S and a molecular weight of 202.41 g/mol. Its IUPAC name is 5,5-dimethyl-1-(2-methylpropylsulfanyl)hexane.

Molecular Properties

Compound Name5,5-dimethyl-1-(2-methylpropylsulfanyl)hexane
PubChem CID138647209
Molecular FormulaC12H26S
Molecular Weight202.41 g/mol
Exact Mass202.18
IUPAC Name5,5-dimethyl-1-(2-methylpropylsulfanyl)hexane
SMILESCC(C)CSCCCCC(C)(C)C
InChIInChI=1S/C12H26S/c1-11(2)10-13-9-7-6-8-12(3,4)5/h11H,6-10H2,1-5H3
InChIKeyOXIDLJCCRPJWKM-UHFFFAOYSA-N
XLogP4.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.41
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-(2-methylpropylsulfanyl)hexane?
The IUPAC name of 5,5-dimethyl-1-(2-methylpropylsulfanyl)hexane (CID 138647209) is 5,5-dimethyl-1-(2-methylpropylsulfanyl)hexane.
What is the SMILES notation for 5,5-dimethyl-1-(2-methylpropylsulfanyl)hexane?
The canonical SMILES for 5,5-dimethyl-1-(2-methylpropylsulfanyl)hexane is CC(C)CSCCCCC(C)(C)C.
What is the InChIKey of 5,5-dimethyl-1-(2-methylpropylsulfanyl)hexane?
The InChIKey is OXIDLJCCRPJWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S/c1-11(2)10-13-9-7-6-8-12(3,4)5/h11H,6-10H2,1-5H3.
What are the key properties of 5,5-dimethyl-1-(2-methylpropylsulfanyl)hexane?
5,5-dimethyl-1-(2-methylpropylsulfanyl)hexane has a molecular weight of 202.41 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-(2-methylpropylsulfanyl)hexane is sourced from PubChem (CID 138647209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).