N-(1-chloropropan-2-yl)-2-methylthiolane-2-carboxamide

C9H16ClNOS — CID 114299643

IUPACN-(1-chloropropan-2-yl)-2-methylthiolane-2-carboxamide
SMILESCC(CCl)NC(=O)C1(C)CCCS1
InChIInChI=1S/C9H16ClNOS/c1-7(6-10)11-8(12)9(2)4-3-5-13-9/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeyZVLPAOOVQBIAFF-UHFFFAOYSA-N
MW221.75 g/mol
LogP2.02
Rot. Bonds3

About N-(1-chloropropan-2-yl)-2-methylthiolane-2-carboxamide

N-(1-chloropropan-2-yl)-2-methylthiolane-2-carboxamide (PubChem CID 114299643) has the molecular formula C9H16ClNOS and a molecular weight of 221.75 g/mol. Its IUPAC name is N-(1-chloropropan-2-yl)-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-(1-chloropropan-2-yl)-2-methylthiolane-2-carboxamide
PubChem CID114299643
Molecular FormulaC9H16ClNOS
Molecular Weight221.75 g/mol
Exact Mass221.06
IUPAC NameN-(1-chloropropan-2-yl)-2-methylthiolane-2-carboxamide
SMILESCC(CCl)NC(=O)C1(C)CCCS1
InChIInChI=1S/C9H16ClNOS/c1-7(6-10)11-8(12)9(2)4-3-5-13-9/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeyZVLPAOOVQBIAFF-UHFFFAOYSA-N
XLogP2.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.75
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-bromopropan-2-yl)-2-methylthiolane-2-carboxamide
CID 114310686
N-(4-amino-4-hydroxyiminobutan-2-yl)-2-methylthiolane-2-carboxamide
CID 81452948
(2S)-4-methyl-2-[(2-methylthiolane-2-carbonyl)amino]pentanoic acid
CID 81451888
N-[(2S)-1-hydroxybutan-2-yl]-2-methylthiolane-2-carboxamide
CID 104981247
(2S)-3-methyl-2-[(2-methylthiolane-2-carbonyl)amino]pentanoic acid
CID 81450228
N-(3-chlorobutyl)-2-methylthiolane-2-carboxamide
CID 114301927
N-(1-chloropropan-2-yl)-2-methyloxolane-2-carboxamide
CID 114299647
N-(4-hydroxypentyl)-2-methylthiolane-2-carboxamide
CID 107300160
N-(1-chloropropan-2-yl)-N,2-dimethylthiolane-2-carboxamide
CID 104555925
N-(2-amino-1-cyclopropylethyl)-2-methylthiolane-2-carboxamide
CID 81451265
2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiolane-2-carboxamide
CID 103773704
2-methyl-N-[1-(2H-tetrazol-5-yl)ethyl]thiolane-2-carboxamide
CID 81450334

Frequently Asked Questions

What is the IUPAC name of N-(1-chloropropan-2-yl)-2-methylthiolane-2-carboxamide?
The IUPAC name of N-(1-chloropropan-2-yl)-2-methylthiolane-2-carboxamide (CID 114299643) is N-(1-chloropropan-2-yl)-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-(1-chloropropan-2-yl)-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-(1-chloropropan-2-yl)-2-methylthiolane-2-carboxamide is CC(CCl)NC(=O)C1(C)CCCS1.
What is the InChIKey of N-(1-chloropropan-2-yl)-2-methylthiolane-2-carboxamide?
The InChIKey is ZVLPAOOVQBIAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNOS/c1-7(6-10)11-8(12)9(2)4-3-5-13-9/h7H,3-6H2,1-2H3,(H,11,12).
What are the key properties of N-(1-chloropropan-2-yl)-2-methylthiolane-2-carboxamide?
N-(1-chloropropan-2-yl)-2-methylthiolane-2-carboxamide has a molecular weight of 221.75 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloropropan-2-yl)-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 114299643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).