2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-prop-2-ynylbenzamide

C14H15NO3S2 — CID 39967836

IUPAC2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccccc1S[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H15NO3S2/c1-2-8-15-14(16)12-5-3-4-6-13(12)19-11-7-9-20(17,18)10-11/h1,3-6,11H,7-10H2,(H,15,16)/t11-/m0/s1
InChIKeyLDRVJGZLJWFMOU-NSHDSACASA-N
MW309.41 g/mol
LogP1.33
Rot. Bonds4

About 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-prop-2-ynylbenzamide

2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-prop-2-ynylbenzamide (PubChem CID 39967836) has the molecular formula C14H15NO3S2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-prop-2-ynylbenzamide
PubChem CID39967836
Molecular FormulaC14H15NO3S2
Molecular Weight309.41 g/mol
Exact Mass309.05
IUPAC Name2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccccc1S[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H15NO3S2/c1-2-8-15-14(16)12-5-3-4-6-13(12)19-11-7-9-20(17,18)10-11/h1,3-6,11H,7-10H2,(H,15,16)/t11-/m0/s1
InChIKeyLDRVJGZLJWFMOU-NSHDSACASA-N
XLogP1.33
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(prop-2-ynylamino)ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665688
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-phenylsulfanylethyl)benzamide
CID 45351416
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(2-phenylsulfanylethyl)benzamide
CID 26820093
N-cyclopentyl-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 40939084
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[3-(N-ethylanilino)propyl]benzamide
CID 24654932
N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 9044149
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]benzamide
CID 45479079
N-(2,5-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 9042585
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 9385162
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide
CID 41273019
cyanomethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665331
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 41094674

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-prop-2-ynylbenzamide?
The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-prop-2-ynylbenzamide (CID 39967836) is 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-prop-2-ynylbenzamide.
What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-prop-2-ynylbenzamide?
The canonical SMILES for 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-prop-2-ynylbenzamide is C#CCNC(=O)c1ccccc1S[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-prop-2-ynylbenzamide?
The InChIKey is LDRVJGZLJWFMOU-NSHDSACASA-N. The full InChI is InChI=1S/C14H15NO3S2/c1-2-8-15-14(16)12-5-3-4-6-13(12)19-11-7-9-20(17,18)10-11/h1,3-6,11H,7-10H2,(H,15,16)/t11-/m0/s1.
What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-prop-2-ynylbenzamide?
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-prop-2-ynylbenzamide has a molecular weight of 309.41 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-prop-2-ynylbenzamide is sourced from PubChem (CID 39967836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).