2-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide

C7H11ClN2O4S — CID 7042972

IUPAC2-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide
SMILESO=C(CCl)NC(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C7H11ClN2O4S/c8-3-6(11)10-7(12)9-5-1-2-15(13,14)4-5/h5H,1-4H2,(H2,9,10,11,12)/t5-/m0/s1
InChIKeyIDJVUDPXXRWYED-YFKPBYRVSA-N
MW254.69 g/mol
LogP-0.76
Rot. Bonds2

About 2-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide

2-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide (PubChem CID 7042972) has the molecular formula C7H11ClN2O4S and a molecular weight of 254.69 g/mol. Its IUPAC name is 2-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide
PubChem CID7042972
Molecular FormulaC7H11ClN2O4S
Molecular Weight254.69 g/mol
Exact Mass254.01
IUPAC Name2-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide
SMILESO=C(CCl)NC(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C7H11ClN2O4S/c8-3-6(11)10-7(12)9-5-1-2-15(13,14)4-5/h5H,1-4H2,(H2,9,10,11,12)/t5-/m0/s1
InChIKeyIDJVUDPXXRWYED-YFKPBYRVSA-N
XLogP-0.76
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.69
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea
CID 51522467
2-chloro-N-(cyclooctylcarbamoyl)acetamide
CID 43146080
4-[(1,1-dioxothian-3-yl)carbamoylamino]-4-oxobutanoic acid
CID 63922384
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
N-[(3S)-1,1-dioxothiolan-3-yl]-2-iodoacetamide
CID 9196310
N-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-2-[methyl-[(2S)-pentan-2-yl]amino]acetamide
CID 38143853
N-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 18098536
2-(1,1-dioxothian-4-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 110852811
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylcyclohexyl)urea
CID 98160954
N-(1,1-dioxothiolan-3-yl)butanamide
CID 18573523
1-[(3R)-1,1-dioxothiolan-3-yl]-3-piperidin-4-ylurea
CID 129409749

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide?
The IUPAC name of 2-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide (CID 7042972) is 2-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide.
What is the SMILES notation for 2-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide?
The canonical SMILES for 2-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide is O=C(CCl)NC(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide?
The InChIKey is IDJVUDPXXRWYED-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11ClN2O4S/c8-3-6(11)10-7(12)9-5-1-2-15(13,14)4-5/h5H,1-4H2,(H2,9,10,11,12)/t5-/m0/s1.
What are the key properties of 2-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide?
2-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide has a molecular weight of 254.69 g/mol, XLogP of -0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide is sourced from PubChem (CID 7042972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).