4-[(E)-3-chloroprop-2-enyl]-7-methyl-1,4-thiazepane

C9H16ClNS — CID 131245452

IUPAC4-[(E)-3-chloroprop-2-enyl]-7-methyl-1,4-thiazepane
SMILESCC1CCN(C/C=C/Cl)CCS1
InChIInChI=1S/C9H16ClNS/c1-9-3-6-11(5-2-4-10)7-8-12-9/h2,4,9H,3,5-8H2,1H3/b4-2+
InChIKeyBEZSTJYXLOLGDO-DUXPYHPUSA-N
MW205.75 g/mol
LogP2.57
Rot. Bonds2

About 4-[(E)-3-chloroprop-2-enyl]-7-methyl-1,4-thiazepane

4-[(E)-3-chloroprop-2-enyl]-7-methyl-1,4-thiazepane (PubChem CID 131245452) has the molecular formula C9H16ClNS and a molecular weight of 205.75 g/mol. Its IUPAC name is 4-[(E)-3-chloroprop-2-enyl]-7-methyl-1,4-thiazepane.

Molecular Properties

Compound Name4-[(E)-3-chloroprop-2-enyl]-7-methyl-1,4-thiazepane
PubChem CID131245452
Molecular FormulaC9H16ClNS
Molecular Weight205.75 g/mol
Exact Mass205.07
IUPAC Name4-[(E)-3-chloroprop-2-enyl]-7-methyl-1,4-thiazepane
SMILESCC1CCN(C/C=C/Cl)CCS1
InChIInChI=1S/C9H16ClNS/c1-9-3-6-11(5-2-4-10)7-8-12-9/h2,4,9H,3,5-8H2,1H3/b4-2+
InChIKeyBEZSTJYXLOLGDO-DUXPYHPUSA-N
XLogP2.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.75
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-chloroprop-2-enyl]-7-methyl-1,4-thiazepane?
The IUPAC name of 4-[(E)-3-chloroprop-2-enyl]-7-methyl-1,4-thiazepane (CID 131245452) is 4-[(E)-3-chloroprop-2-enyl]-7-methyl-1,4-thiazepane.
What is the SMILES notation for 4-[(E)-3-chloroprop-2-enyl]-7-methyl-1,4-thiazepane?
The canonical SMILES for 4-[(E)-3-chloroprop-2-enyl]-7-methyl-1,4-thiazepane is CC1CCN(C/C=C/Cl)CCS1.
What is the InChIKey of 4-[(E)-3-chloroprop-2-enyl]-7-methyl-1,4-thiazepane?
The InChIKey is BEZSTJYXLOLGDO-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H16ClNS/c1-9-3-6-11(5-2-4-10)7-8-12-9/h2,4,9H,3,5-8H2,1H3/b4-2+.
What are the key properties of 4-[(E)-3-chloroprop-2-enyl]-7-methyl-1,4-thiazepane?
4-[(E)-3-chloroprop-2-enyl]-7-methyl-1,4-thiazepane has a molecular weight of 205.75 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-chloroprop-2-enyl]-7-methyl-1,4-thiazepane is sourced from PubChem (CID 131245452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).