N-butan-2-yl-2-chloro-N-(1,1-dioxothiolan-3-yl)acetamide

C10H18ClNO3S — CID 3799594

IUPACN-butan-2-yl-2-chloro-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCC(C)N(C(=O)CCl)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H18ClNO3S/c1-3-8(2)12(10(13)6-11)9-4-5-16(14,15)7-9/h8-9H,3-7H2,1-2H3
InChIKeyOYNIAFDLRPXDLT-UHFFFAOYSA-N
MW267.78 g/mol
LogP1.04
Rot. Bonds4

About N-butan-2-yl-2-chloro-N-(1,1-dioxothiolan-3-yl)acetamide

N-butan-2-yl-2-chloro-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 3799594) has the molecular formula C10H18ClNO3S and a molecular weight of 267.78 g/mol. Its IUPAC name is N-butan-2-yl-2-chloro-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-chloro-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID3799594
Molecular FormulaC10H18ClNO3S
Molecular Weight267.78 g/mol
Exact Mass267.07
IUPAC NameN-butan-2-yl-2-chloro-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCC(C)N(C(=O)CCl)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H18ClNO3S/c1-3-8(2)12(10(13)6-11)9-4-5-16(14,15)7-9/h8-9H,3-7H2,1-2H3
InChIKeyOYNIAFDLRPXDLT-UHFFFAOYSA-N
XLogP1.04
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.78
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-chloro-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of N-butan-2-yl-2-chloro-N-(1,1-dioxothiolan-3-yl)acetamide (CID 3799594) is N-butan-2-yl-2-chloro-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for N-butan-2-yl-2-chloro-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for N-butan-2-yl-2-chloro-N-(1,1-dioxothiolan-3-yl)acetamide is CCC(C)N(C(=O)CCl)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butan-2-yl-2-chloro-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is OYNIAFDLRPXDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO3S/c1-3-8(2)12(10(13)6-11)9-4-5-16(14,15)7-9/h8-9H,3-7H2,1-2H3.
What are the key properties of N-butan-2-yl-2-chloro-N-(1,1-dioxothiolan-3-yl)acetamide?
N-butan-2-yl-2-chloro-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 267.78 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-chloro-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 3799594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).