2-(5-ethyl-3-methyl-5-methylsulfanylheptan-3-yl)sulfanylethanol

C13H28OS2 — CID 122536285

IUPAC2-(5-ethyl-3-methyl-5-methylsulfanylheptan-3-yl)sulfanylethanol
SMILESCCC(C)(CC(CC)(CC)SC)SCCO
InChIInChI=1S/C13H28OS2/c1-6-12(4,16-10-9-14)11-13(7-2,8-3)15-5/h14H,6-11H2,1-5H3
InChIKeyCSEGVEHRARXJCQ-UHFFFAOYSA-N
MW264.50 g/mol
LogP4.19
Rot. Bonds9

About 2-(5-ethyl-3-methyl-5-methylsulfanylheptan-3-yl)sulfanylethanol

2-(5-ethyl-3-methyl-5-methylsulfanylheptan-3-yl)sulfanylethanol (PubChem CID 122536285) has the molecular formula C13H28OS2 and a molecular weight of 264.50 g/mol. Its IUPAC name is 2-(5-ethyl-3-methyl-5-methylsulfanylheptan-3-yl)sulfanylethanol.

Molecular Properties

Compound Name2-(5-ethyl-3-methyl-5-methylsulfanylheptan-3-yl)sulfanylethanol
PubChem CID122536285
Molecular FormulaC13H28OS2
Molecular Weight264.50 g/mol
Exact Mass264.16
IUPAC Name2-(5-ethyl-3-methyl-5-methylsulfanylheptan-3-yl)sulfanylethanol
SMILESCCC(C)(CC(CC)(CC)SC)SCCO
InChIInChI=1S/C13H28OS2/c1-6-12(4,16-10-9-14)11-13(7-2,8-3)15-5/h14H,6-11H2,1-5H3
InChIKeyCSEGVEHRARXJCQ-UHFFFAOYSA-N
XLogP4.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.50
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-3-methyl-5-methylsulfanylheptan-3-yl)sulfanylethanol?
The IUPAC name of 2-(5-ethyl-3-methyl-5-methylsulfanylheptan-3-yl)sulfanylethanol (CID 122536285) is 2-(5-ethyl-3-methyl-5-methylsulfanylheptan-3-yl)sulfanylethanol.
What is the SMILES notation for 2-(5-ethyl-3-methyl-5-methylsulfanylheptan-3-yl)sulfanylethanol?
The canonical SMILES for 2-(5-ethyl-3-methyl-5-methylsulfanylheptan-3-yl)sulfanylethanol is CCC(C)(CC(CC)(CC)SC)SCCO.
What is the InChIKey of 2-(5-ethyl-3-methyl-5-methylsulfanylheptan-3-yl)sulfanylethanol?
The InChIKey is CSEGVEHRARXJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28OS2/c1-6-12(4,16-10-9-14)11-13(7-2,8-3)15-5/h14H,6-11H2,1-5H3.
What are the key properties of 2-(5-ethyl-3-methyl-5-methylsulfanylheptan-3-yl)sulfanylethanol?
2-(5-ethyl-3-methyl-5-methylsulfanylheptan-3-yl)sulfanylethanol has a molecular weight of 264.50 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-3-methyl-5-methylsulfanylheptan-3-yl)sulfanylethanol is sourced from PubChem (CID 122536285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).