2,6-dimethyl-4-propan-2-ylsulfanylheptane

C12H26S — CID 135274534

IUPAC2,6-dimethyl-4-propan-2-ylsulfanylheptane
SMILESCC(C)CC(CC(C)C)SC(C)C
InChIInChI=1S/C12H26S/c1-9(2)7-12(8-10(3)4)13-11(5)6/h9-12H,7-8H2,1-6H3
InChIKeyPATXDMCSTRKWBO-UHFFFAOYSA-N
MW202.41 g/mol
LogP4.59
Rot. Bonds6

About 2,6-dimethyl-4-propan-2-ylsulfanylheptane

2,6-dimethyl-4-propan-2-ylsulfanylheptane (PubChem CID 135274534) has the molecular formula C12H26S and a molecular weight of 202.41 g/mol. Its IUPAC name is 2,6-dimethyl-4-propan-2-ylsulfanylheptane.

Molecular Properties

Compound Name2,6-dimethyl-4-propan-2-ylsulfanylheptane
PubChem CID135274534
Molecular FormulaC12H26S
Molecular Weight202.41 g/mol
Exact Mass202.18
IUPAC Name2,6-dimethyl-4-propan-2-ylsulfanylheptane
SMILESCC(C)CC(CC(C)C)SC(C)C
InChIInChI=1S/C12H26S/c1-9(2)7-12(8-10(3)4)13-11(5)6/h9-12H,7-8H2,1-6H3
InChIKeyPATXDMCSTRKWBO-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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-propan-2-ylsulfanylheptane?
The IUPAC name of 2,6-dimethyl-4-propan-2-ylsulfanylheptane (CID 135274534) is 2,6-dimethyl-4-propan-2-ylsulfanylheptane.
What is the SMILES notation for 2,6-dimethyl-4-propan-2-ylsulfanylheptane?
The canonical SMILES for 2,6-dimethyl-4-propan-2-ylsulfanylheptane is CC(C)CC(CC(C)C)SC(C)C.
What is the InChIKey of 2,6-dimethyl-4-propan-2-ylsulfanylheptane?
The InChIKey is PATXDMCSTRKWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S/c1-9(2)7-12(8-10(3)4)13-11(5)6/h9-12H,7-8H2,1-6H3.
What are the key properties of 2,6-dimethyl-4-propan-2-ylsulfanylheptane?
2,6-dimethyl-4-propan-2-ylsulfanylheptane 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 2,6-dimethyl-4-propan-2-ylsulfanylheptane is sourced from PubChem (CID 135274534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).