N-(1-bromo-4-methylpentan-2-yl)thiane-2-carboxamide

C12H22BrNOS — CID 114311692

IUPACN-(1-bromo-4-methylpentan-2-yl)thiane-2-carboxamide
SMILESCC(C)CC(CBr)NC(=O)C1CCCCS1
InChIInChI=1S/C12H22BrNOS/c1-9(2)7-10(8-13)14-12(15)11-5-3-4-6-16-11/h9-11H,3-8H2,1-2H3,(H,14,15)
InChIKeyGBBLXTBUHOECEM-UHFFFAOYSA-N
MW308.29 g/mol
LogP3.20
Rot. Bonds5

About N-(1-bromo-4-methylpentan-2-yl)thiane-2-carboxamide

N-(1-bromo-4-methylpentan-2-yl)thiane-2-carboxamide (PubChem CID 114311692) has the molecular formula C12H22BrNOS and a molecular weight of 308.29 g/mol. Its IUPAC name is N-(1-bromo-4-methylpentan-2-yl)thiane-2-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-4-methylpentan-2-yl)thiane-2-carboxamide
PubChem CID114311692
Molecular FormulaC12H22BrNOS
Molecular Weight308.29 g/mol
Exact Mass307.06
IUPAC NameN-(1-bromo-4-methylpentan-2-yl)thiane-2-carboxamide
SMILESCC(C)CC(CBr)NC(=O)C1CCCCS1
InChIInChI=1S/C12H22BrNOS/c1-9(2)7-10(8-13)14-12(15)11-5-3-4-6-16-11/h9-11H,3-8H2,1-2H3,(H,14,15)
InChIKeyGBBLXTBUHOECEM-UHFFFAOYSA-N
XLogP3.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4-methylpentan-2-yl)thiane-2-carboxamide?
The IUPAC name of N-(1-bromo-4-methylpentan-2-yl)thiane-2-carboxamide (CID 114311692) is N-(1-bromo-4-methylpentan-2-yl)thiane-2-carboxamide.
What is the SMILES notation for N-(1-bromo-4-methylpentan-2-yl)thiane-2-carboxamide?
The canonical SMILES for N-(1-bromo-4-methylpentan-2-yl)thiane-2-carboxamide is CC(C)CC(CBr)NC(=O)C1CCCCS1.
What is the InChIKey of N-(1-bromo-4-methylpentan-2-yl)thiane-2-carboxamide?
The InChIKey is GBBLXTBUHOECEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNOS/c1-9(2)7-10(8-13)14-12(15)11-5-3-4-6-16-11/h9-11H,3-8H2,1-2H3,(H,14,15).
What are the key properties of N-(1-bromo-4-methylpentan-2-yl)thiane-2-carboxamide?
N-(1-bromo-4-methylpentan-2-yl)thiane-2-carboxamide has a molecular weight of 308.29 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-4-methylpentan-2-yl)thiane-2-carboxamide is sourced from PubChem (CID 114311692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).