(3S)-3-ethylsulfanyl-2,4-dimethylpentan-2-ol

C9H20OS — CID 58469113

IUPAC(3S)-3-ethylsulfanyl-2,4-dimethylpentan-2-ol
SMILESCCS[C@@H](C(C)C)C(C)(C)O
InChIInChI=1S/C9H20OS/c1-6-11-8(7(2)3)9(4,5)10/h7-8,10H,6H2,1-5H3/t8-/m0/s1
InChIKeyCQOMGZOXEOJBGX-QMMMGPOBSA-N
MW176.32 g/mol
LogP2.54
Rot. Bonds4

About (3S)-3-ethylsulfanyl-2,4-dimethylpentan-2-ol

(3S)-3-ethylsulfanyl-2,4-dimethylpentan-2-ol (PubChem CID 58469113) has the molecular formula C9H20OS and a molecular weight of 176.32 g/mol. Its IUPAC name is (3S)-3-ethylsulfanyl-2,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name(3S)-3-ethylsulfanyl-2,4-dimethylpentan-2-ol
PubChem CID58469113
Molecular FormulaC9H20OS
Molecular Weight176.32 g/mol
Exact Mass176.12
IUPAC Name(3S)-3-ethylsulfanyl-2,4-dimethylpentan-2-ol
SMILESCCS[C@@H](C(C)C)C(C)(C)O
InChIInChI=1S/C9H20OS/c1-6-11-8(7(2)3)9(4,5)10/h7-8,10H,6H2,1-5H3/t8-/m0/s1
InChIKeyCQOMGZOXEOJBGX-QMMMGPOBSA-N
XLogP2.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethylsulfanyl-2,4-dimethylpentan-2-ol?
The IUPAC name of (3S)-3-ethylsulfanyl-2,4-dimethylpentan-2-ol (CID 58469113) is (3S)-3-ethylsulfanyl-2,4-dimethylpentan-2-ol.
What is the SMILES notation for (3S)-3-ethylsulfanyl-2,4-dimethylpentan-2-ol?
The canonical SMILES for (3S)-3-ethylsulfanyl-2,4-dimethylpentan-2-ol is CCS[C@@H](C(C)C)C(C)(C)O.
What is the InChIKey of (3S)-3-ethylsulfanyl-2,4-dimethylpentan-2-ol?
The InChIKey is CQOMGZOXEOJBGX-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H20OS/c1-6-11-8(7(2)3)9(4,5)10/h7-8,10H,6H2,1-5H3/t8-/m0/s1.
What are the key properties of (3S)-3-ethylsulfanyl-2,4-dimethylpentan-2-ol?
(3S)-3-ethylsulfanyl-2,4-dimethylpentan-2-ol has a molecular weight of 176.32 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethylsulfanyl-2,4-dimethylpentan-2-ol is sourced from PubChem (CID 58469113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).