4-[(E)-4-chlorobut-2-enyl]-5-methyl-1,4-thiazepane

C10H18ClNS — CID 131242286

IUPAC4-[(E)-4-chlorobut-2-enyl]-5-methyl-1,4-thiazepane
SMILESCC1CCSCCN1C/C=C/CCl
InChIInChI=1S/C10H18ClNS/c1-10-4-8-13-9-7-12(10)6-3-2-5-11/h2-3,10H,4-9H2,1H3/b3-2+
InChIKeyFWLDUZWHYKELQB-NSCUHMNNSA-N
MW219.78 g/mol
LogP2.61
Rot. Bonds3

About 4-[(E)-4-chlorobut-2-enyl]-5-methyl-1,4-thiazepane

4-[(E)-4-chlorobut-2-enyl]-5-methyl-1,4-thiazepane (PubChem CID 131242286) has the molecular formula C10H18ClNS and a molecular weight of 219.78 g/mol. Its IUPAC name is 4-[(E)-4-chlorobut-2-enyl]-5-methyl-1,4-thiazepane.

Molecular Properties

Compound Name4-[(E)-4-chlorobut-2-enyl]-5-methyl-1,4-thiazepane
PubChem CID131242286
Molecular FormulaC10H18ClNS
Molecular Weight219.78 g/mol
Exact Mass219.08
IUPAC Name4-[(E)-4-chlorobut-2-enyl]-5-methyl-1,4-thiazepane
SMILESCC1CCSCCN1C/C=C/CCl
InChIInChI=1S/C10H18ClNS/c1-10-4-8-13-9-7-12(10)6-3-2-5-11/h2-3,10H,4-9H2,1H3/b3-2+
InChIKeyFWLDUZWHYKELQB-NSCUHMNNSA-N
XLogP2.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.78
LogP ≤ 52.61
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-[(E)-4-chlorobut-2-enyl]-5-methyl-1,4-thiazepane?
The IUPAC name of 4-[(E)-4-chlorobut-2-enyl]-5-methyl-1,4-thiazepane (CID 131242286) is 4-[(E)-4-chlorobut-2-enyl]-5-methyl-1,4-thiazepane.
What is the SMILES notation for 4-[(E)-4-chlorobut-2-enyl]-5-methyl-1,4-thiazepane?
The canonical SMILES for 4-[(E)-4-chlorobut-2-enyl]-5-methyl-1,4-thiazepane is CC1CCSCCN1C/C=C/CCl.
What is the InChIKey of 4-[(E)-4-chlorobut-2-enyl]-5-methyl-1,4-thiazepane?
The InChIKey is FWLDUZWHYKELQB-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H18ClNS/c1-10-4-8-13-9-7-12(10)6-3-2-5-11/h2-3,10H,4-9H2,1H3/b3-2+.
What are the key properties of 4-[(E)-4-chlorobut-2-enyl]-5-methyl-1,4-thiazepane?
4-[(E)-4-chlorobut-2-enyl]-5-methyl-1,4-thiazepane has a molecular weight of 219.78 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-chlorobut-2-enyl]-5-methyl-1,4-thiazepane is sourced from PubChem (CID 131242286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).