N-(1-bromo-3-methoxypropan-2-yl)-2-methylthiolane-2-carboxamide

C10H18BrNO2S — CID 106184031

IUPACN-(1-bromo-3-methoxypropan-2-yl)-2-methylthiolane-2-carboxamide
SMILESCOCC(CBr)NC(=O)C1(C)CCCS1
InChIInChI=1S/C10H18BrNO2S/c1-10(4-3-5-15-10)9(13)12-8(6-11)7-14-2/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeyQGCMTYCCCNKJFT-UHFFFAOYSA-N
MW296.23 g/mol
LogP1.80
Rot. Bonds5

About N-(1-bromo-3-methoxypropan-2-yl)-2-methylthiolane-2-carboxamide

N-(1-bromo-3-methoxypropan-2-yl)-2-methylthiolane-2-carboxamide (PubChem CID 106184031) has the molecular formula C10H18BrNO2S and a molecular weight of 296.23 g/mol. Its IUPAC name is N-(1-bromo-3-methoxypropan-2-yl)-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-3-methoxypropan-2-yl)-2-methylthiolane-2-carboxamide
PubChem CID106184031
Molecular FormulaC10H18BrNO2S
Molecular Weight296.23 g/mol
Exact Mass295.02
IUPAC NameN-(1-bromo-3-methoxypropan-2-yl)-2-methylthiolane-2-carboxamide
SMILESCOCC(CBr)NC(=O)C1(C)CCCS1
InChIInChI=1S/C10H18BrNO2S/c1-10(4-3-5-15-10)9(13)12-8(6-11)7-14-2/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeyQGCMTYCCCNKJFT-UHFFFAOYSA-N
XLogP1.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-1-methylcyclohexane-1-carboxamide
CID 106184425
N-[(2S)-1-hydroxybutan-2-yl]-2-methylthiolane-2-carboxamide
CID 104981247
N-(1-bromo-3-methoxypropan-2-yl)-1-(2-methylpropyl)cyclopentane-1-carboxamide
CID 106183699
N-(1-bromo-4,4-dimethylpentan-3-yl)-2-methylthiolane-2-carboxamide
CID 106356215
N-(1-chloropropan-2-yl)-2-methylthiolane-2-carboxamide
CID 114299643
N-methoxy-2-methylthiolane-2-carboxamide
CID 80980317
(2S)-3-methyl-2-[(2-methylthiolane-2-carbonyl)amino]pentanoic acid
CID 81450228
(2S)-4-methyl-2-[(2-methylthiolane-2-carbonyl)amino]pentanoic acid
CID 81451888
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-(2-aminoethyl)-2-methylthiolane-2-carboxamide
CID 81450452

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)-2-methylthiolane-2-carboxamide?
The IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)-2-methylthiolane-2-carboxamide (CID 106184031) is N-(1-bromo-3-methoxypropan-2-yl)-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-(1-bromo-3-methoxypropan-2-yl)-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-(1-bromo-3-methoxypropan-2-yl)-2-methylthiolane-2-carboxamide is COCC(CBr)NC(=O)C1(C)CCCS1.
What is the InChIKey of N-(1-bromo-3-methoxypropan-2-yl)-2-methylthiolane-2-carboxamide?
The InChIKey is QGCMTYCCCNKJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO2S/c1-10(4-3-5-15-10)9(13)12-8(6-11)7-14-2/h8H,3-7H2,1-2H3,(H,12,13).
What are the key properties of N-(1-bromo-3-methoxypropan-2-yl)-2-methylthiolane-2-carboxamide?
N-(1-bromo-3-methoxypropan-2-yl)-2-methylthiolane-2-carboxamide has a molecular weight of 296.23 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methoxypropan-2-yl)-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 106184031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).