4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-thiazepane

C13H24BrNS — CID 65002174

IUPAC4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-thiazepane
SMILESBrCC1(CN2CCCSCC2)CCCCC1
InChIInChI=1S/C13H24BrNS/c14-11-13(5-2-1-3-6-13)12-15-7-4-9-16-10-8-15/h1-12H2
InChIKeyPTJWEIRVYCTQFD-UHFFFAOYSA-N
MW306.31 g/mol
LogP3.77
Rot. Bonds3

About 4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-thiazepane

4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-thiazepane (PubChem CID 65002174) has the molecular formula C13H24BrNS and a molecular weight of 306.31 g/mol. Its IUPAC name is 4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-thiazepane.

Molecular Properties

Compound Name4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-thiazepane
PubChem CID65002174
Molecular FormulaC13H24BrNS
Molecular Weight306.31 g/mol
Exact Mass305.08
IUPAC Name4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-thiazepane
SMILESBrCC1(CN2CCCSCC2)CCCCC1
InChIInChI=1S/C13H24BrNS/c14-11-13(5-2-1-3-6-13)12-15-7-4-9-16-10-8-15/h1-12H2
InChIKeyPTJWEIRVYCTQFD-UHFFFAOYSA-N
XLogP3.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 53.77
H-Bond Donors ≤ 50
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 4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-thiazepane?
The IUPAC name of 4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-thiazepane (CID 65002174) is 4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-thiazepane.
What is the SMILES notation for 4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-thiazepane?
The canonical SMILES for 4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-thiazepane is BrCC1(CN2CCCSCC2)CCCCC1.
What is the InChIKey of 4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-thiazepane?
The InChIKey is PTJWEIRVYCTQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrNS/c14-11-13(5-2-1-3-6-13)12-15-7-4-9-16-10-8-15/h1-12H2.
What are the key properties of 4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-thiazepane?
4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-thiazepane has a molecular weight of 306.31 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-thiazepane is sourced from PubChem (CID 65002174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).