2-chloro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-N-prop-2-enylacetamide

C10H16ClNO3S — CID 99976512

IUPAC2-chloro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)CCl)[C@@]1(C)CCS(=O)(=O)C1
InChIInChI=1S/C10H16ClNO3S/c1-3-5-12(9(13)7-11)10(2)4-6-16(14,15)8-10/h3H,1,4-8H2,2H3/t10-/m0/s1
InChIKeyDPHNGUXYKLCPDH-JTQLQIEISA-N
MW265.76 g/mol
LogP0.82
Rot. Bonds4

About 2-chloro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-N-prop-2-enylacetamide

2-chloro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-N-prop-2-enylacetamide (PubChem CID 99976512) has the molecular formula C10H16ClNO3S and a molecular weight of 265.76 g/mol. Its IUPAC name is 2-chloro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-chloro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-N-prop-2-enylacetamide
PubChem CID99976512
Molecular FormulaC10H16ClNO3S
Molecular Weight265.76 g/mol
Exact Mass265.05
IUPAC Name2-chloro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)CCl)[C@@]1(C)CCS(=O)(=O)C1
InChIInChI=1S/C10H16ClNO3S/c1-3-5-12(9(13)7-11)10(2)4-6-16(14,15)8-10/h3H,1,4-8H2,2H3/t10-/m0/s1
InChIKeyDPHNGUXYKLCPDH-JTQLQIEISA-N
XLogP0.82
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.76
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

barium(2+);bis(N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylcarbamodithioate)
CID 24940456
N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylformamide
CID 102566594
N-methyl-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7452402
calcium bis(N-butyl-N-(3-methyl-1,1-dioxothiolan-3-yl)carbamodithioate)
CID 24940465
N,2-dichloro-N-prop-2-enylacetamide
CID 19826575
3-ethenyl-3-methylthiolane 1,1-dioxide
CID 162359414
N-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-2-(4-propan-2-ylphenoxy)acetamide
CID 2941035
5-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid
CID 60940763
5-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)pentanamide
CID 43697288
(3R)-3-methyl-1,1-dioxothiolan-3-ol
CID 95023797
2-chloro-N-(2,3,3,5,5-pentamethylcyclohexen-1-yl)-N-prop-2-enylacetamide
CID 70451558
3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 43697281

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-chloro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-N-prop-2-enylacetamide (CID 99976512) is 2-chloro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-chloro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-chloro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-N-prop-2-enylacetamide is C=CCN(C(=O)CCl)[C@@]1(C)CCS(=O)(=O)C1.
What is the InChIKey of 2-chloro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-N-prop-2-enylacetamide?
The InChIKey is DPHNGUXYKLCPDH-JTQLQIEISA-N. The full InChI is InChI=1S/C10H16ClNO3S/c1-3-5-12(9(13)7-11)10(2)4-6-16(14,15)8-10/h3H,1,4-8H2,2H3/t10-/m0/s1.
What are the key properties of 2-chloro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-N-prop-2-enylacetamide?
2-chloro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-N-prop-2-enylacetamide has a molecular weight of 265.76 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 99976512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).