(3S)-3-methylsulfanylthiolan-2-one

C5H8OS2 — CID 138638634

IUPAC(3S)-3-methylsulfanylthiolan-2-one
SMILESCS[C@H]1CCSC1=O
InChIInChI=1S/C5H8OS2/c1-7-4-2-3-8-5(4)6/h4H,2-3H2,1H3/t4-/m0/s1
InChIKeyUXSBMGKSFCIFSL-BYPYZUCNSA-N
MW148.25 g/mol
LogP1.38
Rot. Bonds1

About (3S)-3-methylsulfanylthiolan-2-one

(3S)-3-methylsulfanylthiolan-2-one (PubChem CID 138638634) has the molecular formula C5H8OS2 and a molecular weight of 148.25 g/mol. Its IUPAC name is (3S)-3-methylsulfanylthiolan-2-one.

Molecular Properties

Compound Name(3S)-3-methylsulfanylthiolan-2-one
PubChem CID138638634
Molecular FormulaC5H8OS2
Molecular Weight148.25 g/mol
Exact Mass148.00
IUPAC Name(3S)-3-methylsulfanylthiolan-2-one
SMILESCS[C@H]1CCSC1=O
InChIInChI=1S/C5H8OS2/c1-7-4-2-3-8-5(4)6/h4H,2-3H2,1H3/t4-/m0/s1
InChIKeyUXSBMGKSFCIFSL-BYPYZUCNSA-N
XLogP1.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.25
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-2-oxothiolan-3-yl]azanium
CID 7057930
(2-oxothiolan-3-yl)azanium
CID 46398697
3-(1-hydroxy-2-methylpropyl)thiolan-2-one
CID 15636334
N-(2-oxothiolan-3-yl)formamide
CID 19374143
1,3-bis(2-oxothiolan-3-yl)urea
CID 110189672
trimethyl-(2-oxothiolan-3-yl)azanium acetate
CID 87655811
2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanyl-N-(2-oxothiolan-3-yl)acetamide
CID 71316399
(3R)-3-methylsulfanylpyrrolidine-2,5-dione
CID 130632888
3-ethanethioylthian-2-one
CID 134985866
1-(dimethylamino)-3-(2-oxothiolan-3-yl)urea
CID 130010775
4-methylsulfanyl-1,3-oxazolidin-2-one
CID 123293651
2-methylsulfanyl-1,3-thiazolidin-4-one
CID 144806375

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methylsulfanylthiolan-2-one?
The IUPAC name of (3S)-3-methylsulfanylthiolan-2-one (CID 138638634) is (3S)-3-methylsulfanylthiolan-2-one.
What is the SMILES notation for (3S)-3-methylsulfanylthiolan-2-one?
The canonical SMILES for (3S)-3-methylsulfanylthiolan-2-one is CS[C@H]1CCSC1=O.
What is the InChIKey of (3S)-3-methylsulfanylthiolan-2-one?
The InChIKey is UXSBMGKSFCIFSL-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H8OS2/c1-7-4-2-3-8-5(4)6/h4H,2-3H2,1H3/t4-/m0/s1.
What are the key properties of (3S)-3-methylsulfanylthiolan-2-one?
(3S)-3-methylsulfanylthiolan-2-one has a molecular weight of 148.25 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methylsulfanylthiolan-2-one is sourced from PubChem (CID 138638634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).