2,6-dimethyl-4-(2-methylpropylsulfanyl)heptane

C13H28S — CID 135274514

IUPAC2,6-dimethyl-4-(2-methylpropylsulfanyl)heptane
SMILESCC(C)CSC(CC(C)C)CC(C)C
InChIInChI=1S/C13H28S/c1-10(2)7-13(8-11(3)4)14-9-12(5)6/h10-13H,7-9H2,1-6H3
InChIKeyIINWZFFKCRDKGW-UHFFFAOYSA-N
MW216.43 g/mol
LogP4.84
Rot. Bonds7

About 2,6-dimethyl-4-(2-methylpropylsulfanyl)heptane

2,6-dimethyl-4-(2-methylpropylsulfanyl)heptane (PubChem CID 135274514) has the molecular formula C13H28S and a molecular weight of 216.43 g/mol. Its IUPAC name is 2,6-dimethyl-4-(2-methylpropylsulfanyl)heptane.

Molecular Properties

Compound Name2,6-dimethyl-4-(2-methylpropylsulfanyl)heptane
PubChem CID135274514
Molecular FormulaC13H28S
Molecular Weight216.43 g/mol
Exact Mass216.19
IUPAC Name2,6-dimethyl-4-(2-methylpropylsulfanyl)heptane
SMILESCC(C)CSC(CC(C)C)CC(C)C
InChIInChI=1S/C13H28S/c1-10(2)7-13(8-11(3)4)14-9-12(5)6/h10-13H,7-9H2,1-6H3
InChIKeyIINWZFFKCRDKGW-UHFFFAOYSA-N
XLogP4.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.43
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(2-methylpropylsulfanyl)heptane?
The IUPAC name of 2,6-dimethyl-4-(2-methylpropylsulfanyl)heptane (CID 135274514) is 2,6-dimethyl-4-(2-methylpropylsulfanyl)heptane.
What is the SMILES notation for 2,6-dimethyl-4-(2-methylpropylsulfanyl)heptane?
The canonical SMILES for 2,6-dimethyl-4-(2-methylpropylsulfanyl)heptane is CC(C)CSC(CC(C)C)CC(C)C.
What is the InChIKey of 2,6-dimethyl-4-(2-methylpropylsulfanyl)heptane?
The InChIKey is IINWZFFKCRDKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28S/c1-10(2)7-13(8-11(3)4)14-9-12(5)6/h10-13H,7-9H2,1-6H3.
What are the key properties of 2,6-dimethyl-4-(2-methylpropylsulfanyl)heptane?
2,6-dimethyl-4-(2-methylpropylsulfanyl)heptane has a molecular weight of 216.43 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(2-methylpropylsulfanyl)heptane is sourced from PubChem (CID 135274514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).