(3S)-3-[(1R)-1-hydroxy-2-methylpropyl]thiolan-2-one

C8H14O2S — CID 15636336

IUPAC(3S)-3-[(1R)-1-hydroxy-2-methylpropyl]thiolan-2-one
SMILESCC(C)[C@@H](O)[C@@H]1CCSC1=O
InChIInChI=1S/C8H14O2S/c1-5(2)7(9)6-3-4-11-8(6)10/h5-7,9H,3-4H2,1-2H3/t6-,7+/m0/s1
InChIKeyRLISSRHIEXMCCV-NKWVEPMBSA-N
MW174.26 g/mol
LogP1.28
Rot. Bonds2

About (3S)-3-[(1R)-1-hydroxy-2-methylpropyl]thiolan-2-one

(3S)-3-[(1R)-1-hydroxy-2-methylpropyl]thiolan-2-one (PubChem CID 15636336) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-hydroxy-2-methylpropyl]thiolan-2-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-hydroxy-2-methylpropyl]thiolan-2-one
PubChem CID15636336
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name(3S)-3-[(1R)-1-hydroxy-2-methylpropyl]thiolan-2-one
SMILESCC(C)[C@@H](O)[C@@H]1CCSC1=O
InChIInChI=1S/C8H14O2S/c1-5(2)7(9)6-3-4-11-8(6)10/h5-7,9H,3-4H2,1-2H3/t6-,7+/m0/s1
InChIKeyRLISSRHIEXMCCV-NKWVEPMBSA-N
XLogP1.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-hydroxy-2-methylpropyl]thiolan-2-one?
The IUPAC name of (3S)-3-[(1R)-1-hydroxy-2-methylpropyl]thiolan-2-one (CID 15636336) is (3S)-3-[(1R)-1-hydroxy-2-methylpropyl]thiolan-2-one.
What is the SMILES notation for (3S)-3-[(1R)-1-hydroxy-2-methylpropyl]thiolan-2-one?
The canonical SMILES for (3S)-3-[(1R)-1-hydroxy-2-methylpropyl]thiolan-2-one is CC(C)[C@@H](O)[C@@H]1CCSC1=O.
What is the InChIKey of (3S)-3-[(1R)-1-hydroxy-2-methylpropyl]thiolan-2-one?
The InChIKey is RLISSRHIEXMCCV-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H14O2S/c1-5(2)7(9)6-3-4-11-8(6)10/h5-7,9H,3-4H2,1-2H3/t6-,7+/m0/s1.
What are the key properties of (3S)-3-[(1R)-1-hydroxy-2-methylpropyl]thiolan-2-one?
(3S)-3-[(1R)-1-hydroxy-2-methylpropyl]thiolan-2-one has a molecular weight of 174.26 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-hydroxy-2-methylpropyl]thiolan-2-one is sourced from PubChem (CID 15636336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).