N-(1-bromo-4,4-dimethylpentan-3-yl)-2-methylthiolane-2-carboxamide

C13H24BrNOS — CID 106356215

IUPACN-(1-bromo-4,4-dimethylpentan-3-yl)-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)NC(CCBr)C(C)(C)C)CCCS1
InChIInChI=1S/C13H24BrNOS/c1-12(2,3)10(6-8-14)15-11(16)13(4)7-5-9-17-13/h10H,5-9H2,1-4H3,(H,15,16)
InChIKeyIHIMBRUBRXHNTN-UHFFFAOYSA-N
MW322.31 g/mol
LogP3.59
Rot. Bonds4

About N-(1-bromo-4,4-dimethylpentan-3-yl)-2-methylthiolane-2-carboxamide

N-(1-bromo-4,4-dimethylpentan-3-yl)-2-methylthiolane-2-carboxamide (PubChem CID 106356215) has the molecular formula C13H24BrNOS and a molecular weight of 322.31 g/mol. Its IUPAC name is N-(1-bromo-4,4-dimethylpentan-3-yl)-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-4,4-dimethylpentan-3-yl)-2-methylthiolane-2-carboxamide
PubChem CID106356215
Molecular FormulaC13H24BrNOS
Molecular Weight322.31 g/mol
Exact Mass321.08
IUPAC NameN-(1-bromo-4,4-dimethylpentan-3-yl)-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)NC(CCBr)C(C)(C)C)CCCS1
InChIInChI=1S/C13H24BrNOS/c1-12(2,3)10(6-8-14)15-11(16)13(4)7-5-9-17-13/h10H,5-9H2,1-4H3,(H,15,16)
InChIKeyIHIMBRUBRXHNTN-UHFFFAOYSA-N
XLogP3.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 53.59
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-(1-bromo-3-methoxypropan-2-yl)-2-methylthiolane-2-carboxamide
CID 106184031
N-(1-chloropropan-2-yl)-2-methylthiolane-2-carboxamide
CID 114299643
5-amino-2-[(2-methylthiolane-2-carbonyl)amino]-5-oxopentanoic acid
CID 81455302
(2S)-5-amino-2-[(2-methylthiolane-2-carbonyl)amino]-5-oxopentanoic acid
CID 81452476
N-[(2S)-1-hydroxybutan-2-yl]-2-methylthiolane-2-carboxamide
CID 104981247
(2S)-4-methyl-2-[(2-methylthiolane-2-carbonyl)amino]pentanoic acid
CID 81451888
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-methylthiolane-2-carboxamide
CID 81452680
N-[1-(bromomethyl)cyclohexyl]-2-methylthiolane-2-carboxamide
CID 114314189
N-(2-amino-1-cyclopropylethyl)-2-methylthiolane-2-carboxamide
CID 81451265
N-(1-amino-2,3-dimethylbutan-2-yl)-2-methylthiolane-2-carboxamide
CID 115310400
(2S)-3-methyl-2-[(2-methylthiolane-2-carbonyl)amino]pentanoic acid
CID 81450228

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4,4-dimethylpentan-3-yl)-2-methylthiolane-2-carboxamide?
The IUPAC name of N-(1-bromo-4,4-dimethylpentan-3-yl)-2-methylthiolane-2-carboxamide (CID 106356215) is N-(1-bromo-4,4-dimethylpentan-3-yl)-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-(1-bromo-4,4-dimethylpentan-3-yl)-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-(1-bromo-4,4-dimethylpentan-3-yl)-2-methylthiolane-2-carboxamide is CC1(C(=O)NC(CCBr)C(C)(C)C)CCCS1.
What is the InChIKey of N-(1-bromo-4,4-dimethylpentan-3-yl)-2-methylthiolane-2-carboxamide?
The InChIKey is IHIMBRUBRXHNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrNOS/c1-12(2,3)10(6-8-14)15-11(16)13(4)7-5-9-17-13/h10H,5-9H2,1-4H3,(H,15,16).
What are the key properties of N-(1-bromo-4,4-dimethylpentan-3-yl)-2-methylthiolane-2-carboxamide?
N-(1-bromo-4,4-dimethylpentan-3-yl)-2-methylthiolane-2-carboxamide has a molecular weight of 322.31 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-4,4-dimethylpentan-3-yl)-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 106356215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).