N-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide

C14H19NO3S2 — CID 107032922

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide
SMILESO=C(NCC1CCCS1(=O)=O)C(S)Cc1ccccc1
InChIInChI=1S/C14H19NO3S2/c16-14(13(19)9-11-5-2-1-3-6-11)15-10-12-7-4-8-20(12,17)18/h1-3,5-6,12-13,19H,4,7-10H2,(H,15,16)
InChIKeyNPOOBSYBDYJBGY-UHFFFAOYSA-N
MW313.44 g/mol
LogP1.22
Rot. Bonds5

About N-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide

N-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide (PubChem CID 107032922) has the molecular formula C14H19NO3S2 and a molecular weight of 313.44 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide
PubChem CID107032922
Molecular FormulaC14H19NO3S2
Molecular Weight313.44 g/mol
Exact Mass313.08
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide
SMILESO=C(NCC1CCCS1(=O)=O)C(S)Cc1ccccc1
InChIInChI=1S/C14H19NO3S2/c16-14(13(19)9-11-5-2-1-3-6-11)15-10-12-7-4-8-20(12,17)18/h1-3,5-6,12-13,19H,4,7-10H2,(H,15,16)
InChIKeyNPOOBSYBDYJBGY-UHFFFAOYSA-N
XLogP1.22
TPSA63.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(cyclopropylmethyl)-3-phenyl-2-sulfanylpropanamide
CID 107019674
(2R)-2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide
CID 104905375
3-phenyl-2-sulfanyl-N-(thiolan-2-ylmethyl)propanamide
CID 107032830
phenyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate
CID 81046250
1-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-3-(2-phenylphenyl)urea
CID 97082977
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-phenyl-2-sulfanylpropanamide
CID 107034274
5-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid
CID 81039815
3-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea
CID 99788559
3-[(1,1-dioxothiolan-2-yl)methylamino]-2-phenylpropanoic acid
CID 81039158
(2S)-2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]butanamide
CID 81039235
N-(3-hydroxypropyl)-3-phenyl-2-sulfanylpropanamide
CID 107028408
N-(oxan-4-yl)-3-phenyl-2-sulfanylpropanamide
CID 107023317

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide (CID 107032922) is N-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide is O=C(NCC1CCCS1(=O)=O)C(S)Cc1ccccc1.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide?
The InChIKey is NPOOBSYBDYJBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S2/c16-14(13(19)9-11-5-2-1-3-6-11)15-10-12-7-4-8-20(12,17)18/h1-3,5-6,12-13,19H,4,7-10H2,(H,15,16).
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide?
N-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide has a molecular weight of 313.44 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide is sourced from PubChem (CID 107032922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).