4-(5-bromo-3-methylpentyl)-7,7-dimethyl-1,4-thiazepane

C13H26BrNS — CID 107458346

IUPAC4-(5-bromo-3-methylpentyl)-7,7-dimethyl-1,4-thiazepane
SMILESCC(CCBr)CCN1CCSC(C)(C)CC1
InChIInChI=1S/C13H26BrNS/c1-12(4-7-14)5-8-15-9-6-13(2,3)16-11-10-15/h12H,4-11H2,1-3H3
InChIKeyPBVXYXZNRDBDHQ-UHFFFAOYSA-N
MW308.33 g/mol
LogP4.02
Rot. Bonds5

About 4-(5-bromo-3-methylpentyl)-7,7-dimethyl-1,4-thiazepane

4-(5-bromo-3-methylpentyl)-7,7-dimethyl-1,4-thiazepane (PubChem CID 107458346) has the molecular formula C13H26BrNS and a molecular weight of 308.33 g/mol. Its IUPAC name is 4-(5-bromo-3-methylpentyl)-7,7-dimethyl-1,4-thiazepane.

Molecular Properties

Compound Name4-(5-bromo-3-methylpentyl)-7,7-dimethyl-1,4-thiazepane
PubChem CID107458346
Molecular FormulaC13H26BrNS
Molecular Weight308.33 g/mol
Exact Mass307.10
IUPAC Name4-(5-bromo-3-methylpentyl)-7,7-dimethyl-1,4-thiazepane
SMILESCC(CCBr)CCN1CCSC(C)(C)CC1
InChIInChI=1S/C13H26BrNS/c1-12(4-7-14)5-8-15-9-6-13(2,3)16-11-10-15/h12H,4-11H2,1-3H3
InChIKeyPBVXYXZNRDBDHQ-UHFFFAOYSA-N
XLogP4.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 54.02
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-(5-bromo-3-methylpentyl)-7,7-dimethyl-1,4-thiazepane?
The IUPAC name of 4-(5-bromo-3-methylpentyl)-7,7-dimethyl-1,4-thiazepane (CID 107458346) is 4-(5-bromo-3-methylpentyl)-7,7-dimethyl-1,4-thiazepane.
What is the SMILES notation for 4-(5-bromo-3-methylpentyl)-7,7-dimethyl-1,4-thiazepane?
The canonical SMILES for 4-(5-bromo-3-methylpentyl)-7,7-dimethyl-1,4-thiazepane is CC(CCBr)CCN1CCSC(C)(C)CC1.
What is the InChIKey of 4-(5-bromo-3-methylpentyl)-7,7-dimethyl-1,4-thiazepane?
The InChIKey is PBVXYXZNRDBDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26BrNS/c1-12(4-7-14)5-8-15-9-6-13(2,3)16-11-10-15/h12H,4-11H2,1-3H3.
What are the key properties of 4-(5-bromo-3-methylpentyl)-7,7-dimethyl-1,4-thiazepane?
4-(5-bromo-3-methylpentyl)-7,7-dimethyl-1,4-thiazepane has a molecular weight of 308.33 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-3-methylpentyl)-7,7-dimethyl-1,4-thiazepane is sourced from PubChem (CID 107458346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).