N-(3-chlorobutyl)-2-methylthiolane-2-carboxamide

C10H18ClNOS — CID 114301927

IUPACN-(3-chlorobutyl)-2-methylthiolane-2-carboxamide
SMILESCC(Cl)CCNC(=O)C1(C)CCCS1
InChIInChI=1S/C10H18ClNOS/c1-8(11)4-6-12-9(13)10(2)5-3-7-14-10/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeyNWSXZWHWOKWSHD-UHFFFAOYSA-N
MW235.78 g/mol
LogP2.41
Rot. Bonds4

About N-(3-chlorobutyl)-2-methylthiolane-2-carboxamide

N-(3-chlorobutyl)-2-methylthiolane-2-carboxamide (PubChem CID 114301927) has the molecular formula C10H18ClNOS and a molecular weight of 235.78 g/mol. Its IUPAC name is N-(3-chlorobutyl)-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorobutyl)-2-methylthiolane-2-carboxamide
PubChem CID114301927
Molecular FormulaC10H18ClNOS
Molecular Weight235.78 g/mol
Exact Mass235.08
IUPAC NameN-(3-chlorobutyl)-2-methylthiolane-2-carboxamide
SMILESCC(Cl)CCNC(=O)C1(C)CCCS1
InChIInChI=1S/C10H18ClNOS/c1-8(11)4-6-12-9(13)10(2)5-3-7-14-10/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeyNWSXZWHWOKWSHD-UHFFFAOYSA-N
XLogP2.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.78
LogP ≤ 52.41
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-(3-chlorobutyl)-2-methylthiolane-2-carboxamide?
The IUPAC name of N-(3-chlorobutyl)-2-methylthiolane-2-carboxamide (CID 114301927) is N-(3-chlorobutyl)-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-(3-chlorobutyl)-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-(3-chlorobutyl)-2-methylthiolane-2-carboxamide is CC(Cl)CCNC(=O)C1(C)CCCS1.
What is the InChIKey of N-(3-chlorobutyl)-2-methylthiolane-2-carboxamide?
The InChIKey is NWSXZWHWOKWSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNOS/c1-8(11)4-6-12-9(13)10(2)5-3-7-14-10/h8H,3-7H2,1-2H3,(H,12,13).
What are the key properties of N-(3-chlorobutyl)-2-methylthiolane-2-carboxamide?
N-(3-chlorobutyl)-2-methylthiolane-2-carboxamide has a molecular weight of 235.78 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorobutyl)-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 114301927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).