4-[[1-(bromomethyl)cyclopropyl]methyl]-7,7-dimethyl-1,4-thiazepane

C12H22BrNS — CID 107458344

IUPAC4-[[1-(bromomethyl)cyclopropyl]methyl]-7,7-dimethyl-1,4-thiazepane
SMILESCC1(C)CCN(CC2(CBr)CC2)CCS1
InChIInChI=1S/C12H22BrNS/c1-11(2)5-6-14(7-8-15-11)10-12(9-13)3-4-12/h3-10H2,1-2H3
InChIKeyAJTUEIFHYWIHSN-UHFFFAOYSA-N
MW292.29 g/mol
LogP3.38
Rot. Bonds3

About 4-[[1-(bromomethyl)cyclopropyl]methyl]-7,7-dimethyl-1,4-thiazepane

4-[[1-(bromomethyl)cyclopropyl]methyl]-7,7-dimethyl-1,4-thiazepane (PubChem CID 107458344) has the molecular formula C12H22BrNS and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-[[1-(bromomethyl)cyclopropyl]methyl]-7,7-dimethyl-1,4-thiazepane.

Molecular Properties

Compound Name4-[[1-(bromomethyl)cyclopropyl]methyl]-7,7-dimethyl-1,4-thiazepane
PubChem CID107458344
Molecular FormulaC12H22BrNS
Molecular Weight292.29 g/mol
Exact Mass291.07
IUPAC Name4-[[1-(bromomethyl)cyclopropyl]methyl]-7,7-dimethyl-1,4-thiazepane
SMILESCC1(C)CCN(CC2(CBr)CC2)CCS1
InChIInChI=1S/C12H22BrNS/c1-11(2)5-6-14(7-8-15-11)10-12(9-13)3-4-12/h3-10H2,1-2H3
InChIKeyAJTUEIFHYWIHSN-UHFFFAOYSA-N
XLogP3.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 53.38
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)cyclopropyl]methyl]-7,7-dimethyl-1,4-thiazepane?
The IUPAC name of 4-[[1-(bromomethyl)cyclopropyl]methyl]-7,7-dimethyl-1,4-thiazepane (CID 107458344) is 4-[[1-(bromomethyl)cyclopropyl]methyl]-7,7-dimethyl-1,4-thiazepane.
What is the SMILES notation for 4-[[1-(bromomethyl)cyclopropyl]methyl]-7,7-dimethyl-1,4-thiazepane?
The canonical SMILES for 4-[[1-(bromomethyl)cyclopropyl]methyl]-7,7-dimethyl-1,4-thiazepane is CC1(C)CCN(CC2(CBr)CC2)CCS1.
What is the InChIKey of 4-[[1-(bromomethyl)cyclopropyl]methyl]-7,7-dimethyl-1,4-thiazepane?
The InChIKey is AJTUEIFHYWIHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNS/c1-11(2)5-6-14(7-8-15-11)10-12(9-13)3-4-12/h3-10H2,1-2H3.
What are the key properties of 4-[[1-(bromomethyl)cyclopropyl]methyl]-7,7-dimethyl-1,4-thiazepane?
4-[[1-(bromomethyl)cyclopropyl]methyl]-7,7-dimethyl-1,4-thiazepane has a molecular weight of 292.29 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(bromomethyl)cyclopropyl]methyl]-7,7-dimethyl-1,4-thiazepane is sourced from PubChem (CID 107458344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).