4-(4-chloro-2-methylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)butanamide

C16H22ClNO4S — CID 4884164

IUPAC4-(4-chloro-2-methylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C16H22ClNO4S/c1-12-10-13(17)5-6-14(12)22-8-3-4-15(19)18-16(2)7-9-23(20,21)11-16/h5-6,10H,3-4,7-9,11H2,1-2H3,(H,18,19)
InChIKeyMCMXNIAGJXBAIF-UHFFFAOYSA-N
MW359.88 g/mol
LogP2.50
Rot. Bonds6

About 4-(4-chloro-2-methylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)butanamide

4-(4-chloro-2-methylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)butanamide (PubChem CID 4884164) has the molecular formula C16H22ClNO4S and a molecular weight of 359.88 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)butanamide.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)butanamide
PubChem CID4884164
Molecular FormulaC16H22ClNO4S
Molecular Weight359.88 g/mol
Exact Mass359.10
IUPAC Name4-(4-chloro-2-methylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C16H22ClNO4S/c1-12-10-13(17)5-6-14(12)22-8-3-4-15(19)18-16(2)7-9-23(20,21)11-16/h5-6,10H,3-4,7-9,11H2,1-2H3,(H,18,19)
InChIKeyMCMXNIAGJXBAIF-UHFFFAOYSA-N
XLogP2.50
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)butanamide?
The IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)butanamide (CID 4884164) is 4-(4-chloro-2-methylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)butanamide.
What is the SMILES notation for 4-(4-chloro-2-methylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)butanamide?
The canonical SMILES for 4-(4-chloro-2-methylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)butanamide is Cc1cc(Cl)ccc1OCCCC(=O)NC1(C)CCS(=O)(=O)C1.
What is the InChIKey of 4-(4-chloro-2-methylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)butanamide?
The InChIKey is MCMXNIAGJXBAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO4S/c1-12-10-13(17)5-6-14(12)22-8-3-4-15(19)18-16(2)7-9-23(20,21)11-16/h5-6,10H,3-4,7-9,11H2,1-2H3,(H,18,19).
What are the key properties of 4-(4-chloro-2-methylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)butanamide?
4-(4-chloro-2-methylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)butanamide has a molecular weight of 359.88 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)butanamide is sourced from PubChem (CID 4884164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).