N-[(1,1-dioxothiolan-2-yl)methyl]-2-sulfanylacetamide

C7H13NO3S2 — CID 81046326

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-2-sulfanylacetamide
SMILESO=C(CS)NCC1CCCS1(=O)=O
InChIInChI=1S/C7H13NO3S2/c9-7(5-12)8-4-6-2-1-3-13(6,10)11/h6,12H,1-5H2,(H,8,9)
InChIKeySDFOAZNLIPBWHK-UHFFFAOYSA-N
MW223.32 g/mol
LogP-0.39
Rot. Bonds3

About N-[(1,1-dioxothiolan-2-yl)methyl]-2-sulfanylacetamide

N-[(1,1-dioxothiolan-2-yl)methyl]-2-sulfanylacetamide (PubChem CID 81046326) has the molecular formula C7H13NO3S2 and a molecular weight of 223.32 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-2-sulfanylacetamide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-2-sulfanylacetamide
PubChem CID81046326
Molecular FormulaC7H13NO3S2
Molecular Weight223.32 g/mol
Exact Mass223.03
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-2-sulfanylacetamide
SMILESO=C(CS)NCC1CCCS1(=O)=O
InChIInChI=1S/C7H13NO3S2/c9-7(5-12)8-4-6-2-1-3-13(6,10)11/h6,12H,1-5H2,(H,8,9)
InChIKeySDFOAZNLIPBWHK-UHFFFAOYSA-N
XLogP-0.39
TPSA63.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 5-0.39
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-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide
CID 81039292
N-[(1,1-dioxothiolan-2-yl)methyl]-2-(propan-2-ylamino)acetamide
CID 81038798
ethyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate
CID 81046471
4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide
CID 81038544
N-[(1,1-dioxothiolan-2-yl)methyl]-3-piperidin-4-yloxypropanamide
CID 81039234
(2S)-2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]butanamide
CID 81039235
(2S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]piperidine-2-carboxamide
CID 124592544
1-butyl-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea
CID 97027617
6-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-ethylhexanamide
CID 81039232
(2R)-2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-3,3-dimethylbutanamide
CID 103930251
1-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-3-pentylurea
CID 97027573
4-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide
CID 81038381

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-2-sulfanylacetamide?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-2-sulfanylacetamide (CID 81046326) is N-[(1,1-dioxothiolan-2-yl)methyl]-2-sulfanylacetamide.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-2-sulfanylacetamide?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-2-sulfanylacetamide is O=C(CS)NCC1CCCS1(=O)=O.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-2-sulfanylacetamide?
The InChIKey is SDFOAZNLIPBWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S2/c9-7(5-12)8-4-6-2-1-3-13(6,10)11/h6,12H,1-5H2,(H,8,9).
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-2-sulfanylacetamide?
N-[(1,1-dioxothiolan-2-yl)methyl]-2-sulfanylacetamide has a molecular weight of 223.32 g/mol, XLogP of -0.39, 3 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]-2-sulfanylacetamide is sourced from PubChem (CID 81046326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).