2,6-dimethyl-3,3-bis(methylsulfanylmethyl)heptane

C13H28S2 — CID 23432790

IUPAC2,6-dimethyl-3,3-bis(methylsulfanylmethyl)heptane
SMILESCSCC(CCC(C)C)(CSC)C(C)C
InChIInChI=1S/C13H28S2/c1-11(2)7-8-13(9-14-5,10-15-6)12(3)4/h11-12H,7-10H2,1-6H3
InChIKeyYKVLGFHTZBKRSE-UHFFFAOYSA-N
MW248.50 g/mol
LogP4.79
Rot. Bonds8

About 2,6-dimethyl-3,3-bis(methylsulfanylmethyl)heptane

2,6-dimethyl-3,3-bis(methylsulfanylmethyl)heptane (PubChem CID 23432790) has the molecular formula C13H28S2 and a molecular weight of 248.50 g/mol. Its IUPAC name is 2,6-dimethyl-3,3-bis(methylsulfanylmethyl)heptane.

Molecular Properties

Compound Name2,6-dimethyl-3,3-bis(methylsulfanylmethyl)heptane
PubChem CID23432790
Molecular FormulaC13H28S2
Molecular Weight248.50 g/mol
Exact Mass248.16
IUPAC Name2,6-dimethyl-3,3-bis(methylsulfanylmethyl)heptane
SMILESCSCC(CCC(C)C)(CSC)C(C)C
InChIInChI=1S/C13H28S2/c1-11(2)7-8-13(9-14-5,10-15-6)12(3)4/h11-12H,7-10H2,1-6H3
InChIKeyYKVLGFHTZBKRSE-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 2,6-dimethyl-3,3-bis(methylsulfanylmethyl)heptane?
The IUPAC name of 2,6-dimethyl-3,3-bis(methylsulfanylmethyl)heptane (CID 23432790) is 2,6-dimethyl-3,3-bis(methylsulfanylmethyl)heptane.
What is the SMILES notation for 2,6-dimethyl-3,3-bis(methylsulfanylmethyl)heptane?
The canonical SMILES for 2,6-dimethyl-3,3-bis(methylsulfanylmethyl)heptane is CSCC(CCC(C)C)(CSC)C(C)C.
What is the InChIKey of 2,6-dimethyl-3,3-bis(methylsulfanylmethyl)heptane?
The InChIKey is YKVLGFHTZBKRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28S2/c1-11(2)7-8-13(9-14-5,10-15-6)12(3)4/h11-12H,7-10H2,1-6H3.
What are the key properties of 2,6-dimethyl-3,3-bis(methylsulfanylmethyl)heptane?
2,6-dimethyl-3,3-bis(methylsulfanylmethyl)heptane 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 2,6-dimethyl-3,3-bis(methylsulfanylmethyl)heptane is sourced from PubChem (CID 23432790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).