N-(1-bromo-3-methylbutan-2-yl)thiolane-3-carboxamide

C10H18BrNOS — CID 114316118

IUPACN-(1-bromo-3-methylbutan-2-yl)thiolane-3-carboxamide
SMILESCC(C)C(CBr)NC(=O)C1CCSC1
InChIInChI=1S/C10H18BrNOS/c1-7(2)9(5-11)12-10(13)8-3-4-14-6-8/h7-9H,3-6H2,1-2H3,(H,12,13)
InChIKeyULDKJTYHZVSEPZ-UHFFFAOYSA-N
MW280.23 g/mol
LogP2.28
Rot. Bonds4

About N-(1-bromo-3-methylbutan-2-yl)thiolane-3-carboxamide

N-(1-bromo-3-methylbutan-2-yl)thiolane-3-carboxamide (PubChem CID 114316118) has the molecular formula C10H18BrNOS and a molecular weight of 280.23 g/mol. Its IUPAC name is N-(1-bromo-3-methylbutan-2-yl)thiolane-3-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylbutan-2-yl)thiolane-3-carboxamide
PubChem CID114316118
Molecular FormulaC10H18BrNOS
Molecular Weight280.23 g/mol
Exact Mass279.03
IUPAC NameN-(1-bromo-3-methylbutan-2-yl)thiolane-3-carboxamide
SMILESCC(C)C(CBr)NC(=O)C1CCSC1
InChIInChI=1S/C10H18BrNOS/c1-7(2)9(5-11)12-10(13)8-3-4-14-6-8/h7-9H,3-6H2,1-2H3,(H,12,13)
InChIKeyULDKJTYHZVSEPZ-UHFFFAOYSA-N
XLogP2.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 52.28
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-hydroxy-4-methylpentan-3-yl)thiolane-3-carboxamide
CID 103782283
N-(1-bromobutan-2-yl)thiolane-3-carboxamide
CID 114307638
N-(4-hydroxybutan-2-yl)thiolane-3-carboxamide
CID 115283671
N-(1-bromo-3-methylbutan-2-yl)-4-tert-butylcyclohexane-1-carboxamide
CID 114316175
N-(2-methylpropyl)thiolane-3-carboxamide
CID 64592330
N-(1-chloro-4,4-dimethylpentan-3-yl)thiolane-3-carboxamide
CID 106355862
N-(1-bromo-4-methylpentan-3-yl)cyclobutanecarboxamide
CID 106355279
2-(thiane-4-carbonylamino)propanoic acid
CID 119348546
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]cyclopentanecarboxamide
CID 79247248
N-(1-iodo-3-methylbutan-2-yl)cyclopentanecarboxamide
CID 107860157
N-(2-oxopropyl)thiolane-3-carboxamide
CID 64997229
N-(2-amino-3-hydroxybutyl)thiolane-3-carboxamide
CID 64542327

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methylbutan-2-yl)thiolane-3-carboxamide?
The IUPAC name of N-(1-bromo-3-methylbutan-2-yl)thiolane-3-carboxamide (CID 114316118) is N-(1-bromo-3-methylbutan-2-yl)thiolane-3-carboxamide.
What is the SMILES notation for N-(1-bromo-3-methylbutan-2-yl)thiolane-3-carboxamide?
The canonical SMILES for N-(1-bromo-3-methylbutan-2-yl)thiolane-3-carboxamide is CC(C)C(CBr)NC(=O)C1CCSC1.
What is the InChIKey of N-(1-bromo-3-methylbutan-2-yl)thiolane-3-carboxamide?
The InChIKey is ULDKJTYHZVSEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNOS/c1-7(2)9(5-11)12-10(13)8-3-4-14-6-8/h7-9H,3-6H2,1-2H3,(H,12,13).
What are the key properties of N-(1-bromo-3-methylbutan-2-yl)thiolane-3-carboxamide?
N-(1-bromo-3-methylbutan-2-yl)thiolane-3-carboxamide has a molecular weight of 280.23 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methylbutan-2-yl)thiolane-3-carboxamide is sourced from PubChem (CID 114316118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).