S-phenyl N-(1,1-dioxothiolan-3-yl)carbamothioate

C11H13NO3S2 — CID 3091627

IUPACS-phenyl N-(1,1-dioxothiolan-3-yl)carbamothioate
SMILESO=C(NC1CCS(=O)(=O)C1)Sc1ccccc1
InChIInChI=1S/C11H13NO3S2/c13-11(16-10-4-2-1-3-5-10)12-9-6-7-17(14,15)8-9/h1-5,9H,6-8H2,(H,12,13)
InChIKeyHAFRXQWZNCABQJ-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.68
Rot. Bonds2

About S-phenyl N-(1,1-dioxothiolan-3-yl)carbamothioate

S-phenyl N-(1,1-dioxothiolan-3-yl)carbamothioate (PubChem CID 3091627) has the molecular formula C11H13NO3S2 and a molecular weight of 271.36 g/mol. Its IUPAC name is S-phenyl N-(1,1-dioxothiolan-3-yl)carbamothioate.

Molecular Properties

Compound NameS-phenyl N-(1,1-dioxothiolan-3-yl)carbamothioate
PubChem CID3091627
Molecular FormulaC11H13NO3S2
Molecular Weight271.36 g/mol
Exact Mass271.03
IUPAC NameS-phenyl N-(1,1-dioxothiolan-3-yl)carbamothioate
SMILESO=C(NC1CCS(=O)(=O)C1)Sc1ccccc1
InChIInChI=1S/C11H13NO3S2/c13-11(16-10-4-2-1-3-5-10)12-9-6-7-17(14,15)8-9/h1-5,9H,6-8H2,(H,12,13)
InChIKeyHAFRXQWZNCABQJ-UHFFFAOYSA-N
XLogP1.68
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 3324748
N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)sulfanylacetamide
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N-cyclohexyl-2-(phenylsulfonyl)acetamide
CID 1264349
N-cyclohexyl-3-(phenylsulfonyl)propanamide
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N-cyclopentyl-3-(phenylsulfonyl)propanamide
CID 6459253
N-(2-phenylsulfonylethyl)-2-propanamine
CID 13655034
3-(Phenylsulfonyl)pyrrolidine hydrochloride
CID 44118718
2-(benzenesulfonyl)-N-propylacetamide
CID 4683894
(2R)-N-[2-(benzenesulfonyl)ethyl]butan-2-amine
CID 76324872
(2S)-N-[2-(benzenesulfonyl)ethyl]butan-2-amine
CID 76332115
3-(Phenylsulfonyl)pyrrolidine
CID 3614203
(3S,4R)-N-cyclohexyl-4-(phenylsulfonyl)tetrahydrothiophen-3-amine 1,1-dioxide
CID 20897732

Frequently Asked Questions

What is the IUPAC name of S-phenyl N-(1,1-dioxothiolan-3-yl)carbamothioate?
The IUPAC name of S-phenyl N-(1,1-dioxothiolan-3-yl)carbamothioate (CID 3091627) is S-phenyl N-(1,1-dioxothiolan-3-yl)carbamothioate.
What is the SMILES notation for S-phenyl N-(1,1-dioxothiolan-3-yl)carbamothioate?
The canonical SMILES for S-phenyl N-(1,1-dioxothiolan-3-yl)carbamothioate is O=C(NC1CCS(=O)(=O)C1)Sc1ccccc1.
What is the InChIKey of S-phenyl N-(1,1-dioxothiolan-3-yl)carbamothioate?
The InChIKey is HAFRXQWZNCABQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S2/c13-11(16-10-4-2-1-3-5-10)12-9-6-7-17(14,15)8-9/h1-5,9H,6-8H2,(H,12,13).
What are the key properties of S-phenyl N-(1,1-dioxothiolan-3-yl)carbamothioate?
S-phenyl N-(1,1-dioxothiolan-3-yl)carbamothioate has a molecular weight of 271.36 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl N-(1,1-dioxothiolan-3-yl)carbamothioate is sourced from PubChem (CID 3091627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).