S-butyl N-[(3S)-2-oxooxolan-3-yl]carbamothioate

C9H15NO3S — CID 177378560

IUPACS-butyl N-[(3S)-2-oxooxolan-3-yl]carbamothioate
SMILESCCCCSC(=O)N[C@H]1CCOC1=O
InChIInChI=1S/C9H15NO3S/c1-2-3-6-14-9(12)10-7-4-5-13-8(7)11/h7H,2-6H2,1H3,(H,10,12)/t7-/m0/s1
InChIKeyQODQGGFSPGJRAI-ZETCQYMHSA-N
MW217.29 g/mol
LogP1.54
Rot. Bonds4

About S-butyl N-[(3S)-2-oxooxolan-3-yl]carbamothioate

S-butyl N-[(3S)-2-oxooxolan-3-yl]carbamothioate (PubChem CID 177378560) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is S-butyl N-[(3S)-2-oxooxolan-3-yl]carbamothioate.

Molecular Properties

Compound NameS-butyl N-[(3S)-2-oxooxolan-3-yl]carbamothioate
PubChem CID177378560
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC NameS-butyl N-[(3S)-2-oxooxolan-3-yl]carbamothioate
SMILESCCCCSC(=O)N[C@H]1CCOC1=O
InChIInChI=1S/C9H15NO3S/c1-2-3-6-14-9(12)10-7-4-5-13-8(7)11/h7H,2-6H2,1H3,(H,10,12)/t7-/m0/s1
InChIKeyQODQGGFSPGJRAI-ZETCQYMHSA-N
XLogP1.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-butyl N-[(3S)-2-oxooxolan-3-yl]carbamothioate?
The IUPAC name of S-butyl N-[(3S)-2-oxooxolan-3-yl]carbamothioate (CID 177378560) is S-butyl N-[(3S)-2-oxooxolan-3-yl]carbamothioate.
What is the SMILES notation for S-butyl N-[(3S)-2-oxooxolan-3-yl]carbamothioate?
The canonical SMILES for S-butyl N-[(3S)-2-oxooxolan-3-yl]carbamothioate is CCCCSC(=O)N[C@H]1CCOC1=O.
What is the InChIKey of S-butyl N-[(3S)-2-oxooxolan-3-yl]carbamothioate?
The InChIKey is QODQGGFSPGJRAI-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-2-3-6-14-9(12)10-7-4-5-13-8(7)11/h7H,2-6H2,1H3,(H,10,12)/t7-/m0/s1.
What are the key properties of S-butyl N-[(3S)-2-oxooxolan-3-yl]carbamothioate?
S-butyl N-[(3S)-2-oxooxolan-3-yl]carbamothioate has a molecular weight of 217.29 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl N-[(3S)-2-oxooxolan-3-yl]carbamothioate is sourced from PubChem (CID 177378560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).