2,7-dimethyl-3-methylsulfanyl-4-(methylsulfanylmethyl)octane

C13H28S2 — CID 141037164

IUPAC2,7-dimethyl-3-methylsulfanyl-4-(methylsulfanylmethyl)octane
SMILESCSCC(CCC(C)C)C(SC)C(C)C
InChIInChI=1S/C13H28S2/c1-10(2)7-8-12(9-14-5)13(15-6)11(3)4/h10-13H,7-9H2,1-6H3
InChIKeyYVKZVEFZTAHDKO-UHFFFAOYSA-N
MW248.50 g/mol
LogP4.79
Rot. Bonds8

About 2,7-dimethyl-3-methylsulfanyl-4-(methylsulfanylmethyl)octane

2,7-dimethyl-3-methylsulfanyl-4-(methylsulfanylmethyl)octane (PubChem CID 141037164) has the molecular formula C13H28S2 and a molecular weight of 248.50 g/mol. Its IUPAC name is 2,7-dimethyl-3-methylsulfanyl-4-(methylsulfanylmethyl)octane.

Molecular Properties

Compound Name2,7-dimethyl-3-methylsulfanyl-4-(methylsulfanylmethyl)octane
PubChem CID141037164
Molecular FormulaC13H28S2
Molecular Weight248.50 g/mol
Exact Mass248.16
IUPAC Name2,7-dimethyl-3-methylsulfanyl-4-(methylsulfanylmethyl)octane
SMILESCSCC(CCC(C)C)C(SC)C(C)C
InChIInChI=1S/C13H28S2/c1-10(2)7-8-12(9-14-5)13(15-6)11(3)4/h10-13H,7-9H2,1-6H3
InChIKeyYVKZVEFZTAHDKO-UHFFFAOYSA-N
XLogP4.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.50
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-3-methylsulfanyl-4-(methylsulfanylmethyl)octane?
The IUPAC name of 2,7-dimethyl-3-methylsulfanyl-4-(methylsulfanylmethyl)octane (CID 141037164) is 2,7-dimethyl-3-methylsulfanyl-4-(methylsulfanylmethyl)octane.
What is the SMILES notation for 2,7-dimethyl-3-methylsulfanyl-4-(methylsulfanylmethyl)octane?
The canonical SMILES for 2,7-dimethyl-3-methylsulfanyl-4-(methylsulfanylmethyl)octane is CSCC(CCC(C)C)C(SC)C(C)C.
What is the InChIKey of 2,7-dimethyl-3-methylsulfanyl-4-(methylsulfanylmethyl)octane?
The InChIKey is YVKZVEFZTAHDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28S2/c1-10(2)7-8-12(9-14-5)13(15-6)11(3)4/h10-13H,7-9H2,1-6H3.
What are the key properties of 2,7-dimethyl-3-methylsulfanyl-4-(methylsulfanylmethyl)octane?
2,7-dimethyl-3-methylsulfanyl-4-(methylsulfanylmethyl)octane has a molecular weight of 248.50 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-3-methylsulfanyl-4-(methylsulfanylmethyl)octane is sourced from PubChem (CID 141037164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).