4-[2-(bromomethyl)prop-2-enyl]-6-methyl-1,4-thiazepane

C10H18BrNS — CID 130718542

IUPAC4-[2-(bromomethyl)prop-2-enyl]-6-methyl-1,4-thiazepane
SMILESC=C(CBr)CN1CCSCC(C)C1
InChIInChI=1S/C10H18BrNS/c1-9(5-11)6-12-3-4-13-8-10(2)7-12/h10H,1,3-8H2,2H3
InChIKeyVLAKNWHBGOSJBY-UHFFFAOYSA-N
MW264.23 g/mol
LogP2.62
Rot. Bonds3

About 4-[2-(bromomethyl)prop-2-enyl]-6-methyl-1,4-thiazepane

4-[2-(bromomethyl)prop-2-enyl]-6-methyl-1,4-thiazepane (PubChem CID 130718542) has the molecular formula C10H18BrNS and a molecular weight of 264.23 g/mol. Its IUPAC name is 4-[2-(bromomethyl)prop-2-enyl]-6-methyl-1,4-thiazepane.

Molecular Properties

Compound Name4-[2-(bromomethyl)prop-2-enyl]-6-methyl-1,4-thiazepane
PubChem CID130718542
Molecular FormulaC10H18BrNS
Molecular Weight264.23 g/mol
Exact Mass263.03
IUPAC Name4-[2-(bromomethyl)prop-2-enyl]-6-methyl-1,4-thiazepane
SMILESC=C(CBr)CN1CCSCC(C)C1
InChIInChI=1S/C10H18BrNS/c1-9(5-11)6-12-3-4-13-8-10(2)7-12/h10H,1,3-8H2,2H3
InChIKeyVLAKNWHBGOSJBY-UHFFFAOYSA-N
XLogP2.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)prop-2-enyl]-6-methyl-1,4-thiazepane?
The IUPAC name of 4-[2-(bromomethyl)prop-2-enyl]-6-methyl-1,4-thiazepane (CID 130718542) is 4-[2-(bromomethyl)prop-2-enyl]-6-methyl-1,4-thiazepane.
What is the SMILES notation for 4-[2-(bromomethyl)prop-2-enyl]-6-methyl-1,4-thiazepane?
The canonical SMILES for 4-[2-(bromomethyl)prop-2-enyl]-6-methyl-1,4-thiazepane is C=C(CBr)CN1CCSCC(C)C1.
What is the InChIKey of 4-[2-(bromomethyl)prop-2-enyl]-6-methyl-1,4-thiazepane?
The InChIKey is VLAKNWHBGOSJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNS/c1-9(5-11)6-12-3-4-13-8-10(2)7-12/h10H,1,3-8H2,2H3.
What are the key properties of 4-[2-(bromomethyl)prop-2-enyl]-6-methyl-1,4-thiazepane?
4-[2-(bromomethyl)prop-2-enyl]-6-methyl-1,4-thiazepane has a molecular weight of 264.23 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)prop-2-enyl]-6-methyl-1,4-thiazepane is sourced from PubChem (CID 130718542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).