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

C9H16BrNOS — CID 114310686

IUPACN-(1-bromopropan-2-yl)-2-methylthiolane-2-carboxamide
SMILESCC(CBr)NC(=O)C1(C)CCCS1
InChIInChI=1S/C9H16BrNOS/c1-7(6-10)11-8(12)9(2)4-3-5-13-9/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeyBHSMDYKXQLOBKC-UHFFFAOYSA-N
MW266.20 g/mol
LogP2.17
Rot. Bonds3

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

N-(1-bromopropan-2-yl)-2-methylthiolane-2-carboxamide (PubChem CID 114310686) has the molecular formula C9H16BrNOS and a molecular weight of 266.20 g/mol. Its IUPAC name is N-(1-bromopropan-2-yl)-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-(1-bromopropan-2-yl)-2-methylthiolane-2-carboxamide
PubChem CID114310686
Molecular FormulaC9H16BrNOS
Molecular Weight266.20 g/mol
Exact Mass265.01
IUPAC NameN-(1-bromopropan-2-yl)-2-methylthiolane-2-carboxamide
SMILESCC(CBr)NC(=O)C1(C)CCCS1
InChIInChI=1S/C9H16BrNOS/c1-7(6-10)11-8(12)9(2)4-3-5-13-9/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeyBHSMDYKXQLOBKC-UHFFFAOYSA-N
XLogP2.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.20
LogP ≤ 52.17
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

2-methyl-N-(2-oxotetrahydrothiophen-3-yl)pentanamide
CID 2904782
N-propan-2-ylthiolane-2-carboxamide
CID 64590554
N-(5-methylhexyl)thiolane-2-carboxamide
CID 71250254
N-[(3S)-5,5-dimethylthiolan-3-yl]-2-methylpropanamide
CID 146435483
(2R)-4-methyl-N-propan-2-yl-2-(propan-2-ylsulfanylmethyl)pentanamide
CID 148078961
2-(2-aminoethylsulfanyl)-2,4-dimethyl-N-propan-2-ylpentanamide
CID 156415515
3-(Bromomethyl)-8-thia-2-azaspiro[4.5]decan-1-one
CID 165163831
4-methyl-N-propan-2-yl-2-propan-2-ylsulfanylpentanamide
CID 166860474
(2R)-2-methyl-N-[(3R)-2-oxothiolan-3-yl]pentanamide
CID 7270069
(2S)-2-methyl-N-[(3R)-2-oxothiolan-3-yl]pentanamide
CID 7270072
(2R)-2-methyl-N-[(3S)-2-oxothiolan-3-yl]pentanamide
CID 7270074
(2S)-2-methyl-N-[(3S)-2-oxothiolan-3-yl]pentanamide
CID 7270075

Frequently Asked Questions

What is the IUPAC name of N-(1-bromopropan-2-yl)-2-methylthiolane-2-carboxamide?
The IUPAC name of N-(1-bromopropan-2-yl)-2-methylthiolane-2-carboxamide (CID 114310686) is N-(1-bromopropan-2-yl)-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-(1-bromopropan-2-yl)-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-(1-bromopropan-2-yl)-2-methylthiolane-2-carboxamide is CC(CBr)NC(=O)C1(C)CCCS1.
What is the InChIKey of N-(1-bromopropan-2-yl)-2-methylthiolane-2-carboxamide?
The InChIKey is BHSMDYKXQLOBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNOS/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-bromopropan-2-yl)-2-methylthiolane-2-carboxamide?
N-(1-bromopropan-2-yl)-2-methylthiolane-2-carboxamide has a molecular weight of 266.20 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromopropan-2-yl)-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 114310686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).