N-[1-(bromomethyl)-3-methylcyclohexyl]-2-(thian-4-yl)acetamide

C15H26BrNOS — CID 83135371

IUPACN-[1-(bromomethyl)-3-methylcyclohexyl]-2-(thian-4-yl)acetamide
SMILESCC1CCCC(CBr)(NC(=O)CC2CCSCC2)C1
InChIInChI=1S/C15H26BrNOS/c1-12-3-2-6-15(10-12,11-16)17-14(18)9-13-4-7-19-8-5-13/h12-13H,2-11H2,1H3,(H,17,18)
InChIKeyYJGLDLCUQMTQPL-UHFFFAOYSA-N
MW348.35 g/mol
LogP3.98
Rot. Bonds4

About N-[1-(bromomethyl)-3-methylcyclohexyl]-2-(thian-4-yl)acetamide

N-[1-(bromomethyl)-3-methylcyclohexyl]-2-(thian-4-yl)acetamide (PubChem CID 83135371) has the molecular formula C15H26BrNOS and a molecular weight of 348.35 g/mol. Its IUPAC name is N-[1-(bromomethyl)-3-methylcyclohexyl]-2-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-3-methylcyclohexyl]-2-(thian-4-yl)acetamide
PubChem CID83135371
Molecular FormulaC15H26BrNOS
Molecular Weight348.35 g/mol
Exact Mass347.09
IUPAC NameN-[1-(bromomethyl)-3-methylcyclohexyl]-2-(thian-4-yl)acetamide
SMILESCC1CCCC(CBr)(NC(=O)CC2CCSCC2)C1
InChIInChI=1S/C15H26BrNOS/c1-12-3-2-6-15(10-12,11-16)17-14(18)9-13-4-7-19-8-5-13/h12-13H,2-11H2,1H3,(H,17,18)
InChIKeyYJGLDLCUQMTQPL-UHFFFAOYSA-N
XLogP3.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 53.98
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-(bromomethyl)-3-methylcyclohexyl]-2-(thian-4-yl)acetamide?
The IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-2-(thian-4-yl)acetamide (CID 83135371) is N-[1-(bromomethyl)-3-methylcyclohexyl]-2-(thian-4-yl)acetamide.
What is the SMILES notation for N-[1-(bromomethyl)-3-methylcyclohexyl]-2-(thian-4-yl)acetamide?
The canonical SMILES for N-[1-(bromomethyl)-3-methylcyclohexyl]-2-(thian-4-yl)acetamide is CC1CCCC(CBr)(NC(=O)CC2CCSCC2)C1.
What is the InChIKey of N-[1-(bromomethyl)-3-methylcyclohexyl]-2-(thian-4-yl)acetamide?
The InChIKey is YJGLDLCUQMTQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BrNOS/c1-12-3-2-6-15(10-12,11-16)17-14(18)9-13-4-7-19-8-5-13/h12-13H,2-11H2,1H3,(H,17,18).
What are the key properties of N-[1-(bromomethyl)-3-methylcyclohexyl]-2-(thian-4-yl)acetamide?
N-[1-(bromomethyl)-3-methylcyclohexyl]-2-(thian-4-yl)acetamide has a molecular weight of 348.35 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)-3-methylcyclohexyl]-2-(thian-4-yl)acetamide is sourced from PubChem (CID 83135371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).