(5S)-5-tert-butylsulfanyl-3,6-dimethyloctan-4-ol

C14H30OS — CID 57047335

IUPAC(5S)-5-tert-butylsulfanyl-3,6-dimethyloctan-4-ol
SMILESCCC(C)C(O)[C@@H](SC(C)(C)C)C(C)CC
InChIInChI=1S/C14H30OS/c1-8-10(3)12(15)13(11(4)9-2)16-14(5,6)7/h10-13,15H,8-9H2,1-7H3/t10?,11?,12?,13-/m0/s1
InChIKeyVNDGDVVKKWGYIL-SKQCGHHBSA-N
MW246.46 g/mol
LogP4.34
Rot. Bonds6

About (5S)-5-tert-butylsulfanyl-3,6-dimethyloctan-4-ol

(5S)-5-tert-butylsulfanyl-3,6-dimethyloctan-4-ol (PubChem CID 57047335) has the molecular formula C14H30OS and a molecular weight of 246.46 g/mol. Its IUPAC name is (5S)-5-tert-butylsulfanyl-3,6-dimethyloctan-4-ol.

Molecular Properties

Compound Name(5S)-5-tert-butylsulfanyl-3,6-dimethyloctan-4-ol
PubChem CID57047335
Molecular FormulaC14H30OS
Molecular Weight246.46 g/mol
Exact Mass246.20
IUPAC Name(5S)-5-tert-butylsulfanyl-3,6-dimethyloctan-4-ol
SMILESCCC(C)C(O)[C@@H](SC(C)(C)C)C(C)CC
InChIInChI=1S/C14H30OS/c1-8-10(3)12(15)13(11(4)9-2)16-14(5,6)7/h10-13,15H,8-9H2,1-7H3/t10?,11?,12?,13-/m0/s1
InChIKeyVNDGDVVKKWGYIL-SKQCGHHBSA-N
XLogP4.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.46
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-tert-butylsulfanyl-3,6-dimethyloctan-4-ol?
The IUPAC name of (5S)-5-tert-butylsulfanyl-3,6-dimethyloctan-4-ol (CID 57047335) is (5S)-5-tert-butylsulfanyl-3,6-dimethyloctan-4-ol.
What is the SMILES notation for (5S)-5-tert-butylsulfanyl-3,6-dimethyloctan-4-ol?
The canonical SMILES for (5S)-5-tert-butylsulfanyl-3,6-dimethyloctan-4-ol is CCC(C)C(O)[C@@H](SC(C)(C)C)C(C)CC.
What is the InChIKey of (5S)-5-tert-butylsulfanyl-3,6-dimethyloctan-4-ol?
The InChIKey is VNDGDVVKKWGYIL-SKQCGHHBSA-N. The full InChI is InChI=1S/C14H30OS/c1-8-10(3)12(15)13(11(4)9-2)16-14(5,6)7/h10-13,15H,8-9H2,1-7H3/t10?,11?,12?,13-/m0/s1.
What are the key properties of (5S)-5-tert-butylsulfanyl-3,6-dimethyloctan-4-ol?
(5S)-5-tert-butylsulfanyl-3,6-dimethyloctan-4-ol has a molecular weight of 246.46 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-tert-butylsulfanyl-3,6-dimethyloctan-4-ol is sourced from PubChem (CID 57047335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).