N-(2-chloro-2-phenylethyl)-2-methylthiolane-2-carboxamide

C14H18ClNOS — CID 114295970

IUPACN-(2-chloro-2-phenylethyl)-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)NCC(Cl)c2ccccc2)CCCS1
InChIInChI=1S/C14H18ClNOS/c1-14(8-5-9-18-14)13(17)16-10-12(15)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,16,17)
InChIKeyQKLLVYJYDOQQPS-UHFFFAOYSA-N
MW283.82 g/mol
LogP3.37
Rot. Bonds4

About N-(2-chloro-2-phenylethyl)-2-methylthiolane-2-carboxamide

N-(2-chloro-2-phenylethyl)-2-methylthiolane-2-carboxamide (PubChem CID 114295970) has the molecular formula C14H18ClNOS and a molecular weight of 283.82 g/mol. Its IUPAC name is N-(2-chloro-2-phenylethyl)-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-2-phenylethyl)-2-methylthiolane-2-carboxamide
PubChem CID114295970
Molecular FormulaC14H18ClNOS
Molecular Weight283.82 g/mol
Exact Mass283.08
IUPAC NameN-(2-chloro-2-phenylethyl)-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)NCC(Cl)c2ccccc2)CCCS1
InChIInChI=1S/C14H18ClNOS/c1-14(8-5-9-18-14)13(17)16-10-12(15)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,16,17)
InChIKeyQKLLVYJYDOQQPS-UHFFFAOYSA-N
XLogP3.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.82
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-chloro-2-phenylethyl)-2-methylthiolane-2-carboxamide?
The IUPAC name of N-(2-chloro-2-phenylethyl)-2-methylthiolane-2-carboxamide (CID 114295970) is N-(2-chloro-2-phenylethyl)-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-(2-chloro-2-phenylethyl)-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-(2-chloro-2-phenylethyl)-2-methylthiolane-2-carboxamide is CC1(C(=O)NCC(Cl)c2ccccc2)CCCS1.
What is the InChIKey of N-(2-chloro-2-phenylethyl)-2-methylthiolane-2-carboxamide?
The InChIKey is QKLLVYJYDOQQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNOS/c1-14(8-5-9-18-14)13(17)16-10-12(15)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,16,17).
What are the key properties of N-(2-chloro-2-phenylethyl)-2-methylthiolane-2-carboxamide?
N-(2-chloro-2-phenylethyl)-2-methylthiolane-2-carboxamide has a molecular weight of 283.82 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-2-phenylethyl)-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 114295970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).