N-(1-chloro-4,4-dimethylpentan-3-yl)thiolane-3-carboxamide

C12H22ClNOS — CID 106355862

IUPACN-(1-chloro-4,4-dimethylpentan-3-yl)thiolane-3-carboxamide
SMILESCC(C)(C)C(CCCl)NC(=O)C1CCSC1
InChIInChI=1S/C12H22ClNOS/c1-12(2,3)10(4-6-13)14-11(15)9-5-7-16-8-9/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyIPYXUQFEFAXUDY-UHFFFAOYSA-N
MW263.83 g/mol
LogP2.90
Rot. Bonds4

About N-(1-chloro-4,4-dimethylpentan-3-yl)thiolane-3-carboxamide

N-(1-chloro-4,4-dimethylpentan-3-yl)thiolane-3-carboxamide (PubChem CID 106355862) has the molecular formula C12H22ClNOS and a molecular weight of 263.83 g/mol. Its IUPAC name is N-(1-chloro-4,4-dimethylpentan-3-yl)thiolane-3-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-4,4-dimethylpentan-3-yl)thiolane-3-carboxamide
PubChem CID106355862
Molecular FormulaC12H22ClNOS
Molecular Weight263.83 g/mol
Exact Mass263.11
IUPAC NameN-(1-chloro-4,4-dimethylpentan-3-yl)thiolane-3-carboxamide
SMILESCC(C)(C)C(CCCl)NC(=O)C1CCSC1
InChIInChI=1S/C12H22ClNOS/c1-12(2,3)10(4-6-13)14-11(15)9-5-7-16-8-9/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyIPYXUQFEFAXUDY-UHFFFAOYSA-N
XLogP2.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.83
LogP ≤ 52.90
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-chloro-4,4-dimethylpentan-3-yl)-4,4-difluorocyclohexane-1-carboxamide
CID 114177886
N-(1-chloro-4,4-dimethylpentan-3-yl)thiolane-2-carboxamide
CID 106355814
N-(1-chloro-4,4-dimethylpentan-3-yl)bicyclo[3.1.0]hexane-6-carboxamide
CID 106355594
N-(4-hydroxybutan-2-yl)thiolane-3-carboxamide
CID 115283671
N-(1-hydroxy-4-methylpentan-3-yl)thiolane-3-carboxamide
CID 103782283
N-(1-chloro-4,4-dimethylpentan-3-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 106355698
N-(1-bromo-3-methylbutan-2-yl)thiolane-3-carboxamide
CID 114316118
N-(1-bromobutan-2-yl)thiolane-3-carboxamide
CID 114307638
5-methoxy-2-(thiolane-3-carbonylamino)pentanoic acid
CID 81077225
N-(1-chloro-4,4-dimethylpentan-3-yl)-1,4-dioxane-2-carboxamide
CID 106355533
N-(1-hydroxy-4,4-dimethylpentan-3-yl)cycloheptanecarboxamide
CID 106353098
N-(1-chloro-4,4-dimethylpentan-3-yl)-3-cyclopentylpropanamide
CID 106355641

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4,4-dimethylpentan-3-yl)thiolane-3-carboxamide?
The IUPAC name of N-(1-chloro-4,4-dimethylpentan-3-yl)thiolane-3-carboxamide (CID 106355862) is N-(1-chloro-4,4-dimethylpentan-3-yl)thiolane-3-carboxamide.
What is the SMILES notation for N-(1-chloro-4,4-dimethylpentan-3-yl)thiolane-3-carboxamide?
The canonical SMILES for N-(1-chloro-4,4-dimethylpentan-3-yl)thiolane-3-carboxamide is CC(C)(C)C(CCCl)NC(=O)C1CCSC1.
What is the InChIKey of N-(1-chloro-4,4-dimethylpentan-3-yl)thiolane-3-carboxamide?
The InChIKey is IPYXUQFEFAXUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNOS/c1-12(2,3)10(4-6-13)14-11(15)9-5-7-16-8-9/h9-10H,4-8H2,1-3H3,(H,14,15).
What are the key properties of N-(1-chloro-4,4-dimethylpentan-3-yl)thiolane-3-carboxamide?
N-(1-chloro-4,4-dimethylpentan-3-yl)thiolane-3-carboxamide has a molecular weight of 263.83 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4,4-dimethylpentan-3-yl)thiolane-3-carboxamide is sourced from PubChem (CID 106355862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).