4-(2-chloroprop-2-enyl)-7-methyl-1,4-thiazepane 1-oxide

C9H16ClNOS — CID 130627638

IUPAC4-(2-chloroprop-2-enyl)-7-methyl-1,4-thiazepane 1-oxide
SMILESC=C(Cl)CN1CCC(C)S(=O)CC1
InChIInChI=1S/C9H16ClNOS/c1-8(10)7-11-4-3-9(2)13(12)6-5-11/h9H,1,3-7H2,2H3
InChIKeyKXZCYDVEFJUNBZ-UHFFFAOYSA-N
MW221.75 g/mol
LogP1.58
Rot. Bonds2

About 4-(2-chloroprop-2-enyl)-7-methyl-1,4-thiazepane 1-oxide

4-(2-chloroprop-2-enyl)-7-methyl-1,4-thiazepane 1-oxide (PubChem CID 130627638) has the molecular formula C9H16ClNOS and a molecular weight of 221.75 g/mol. Its IUPAC name is 4-(2-chloroprop-2-enyl)-7-methyl-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name4-(2-chloroprop-2-enyl)-7-methyl-1,4-thiazepane 1-oxide
PubChem CID130627638
Molecular FormulaC9H16ClNOS
Molecular Weight221.75 g/mol
Exact Mass221.06
IUPAC Name4-(2-chloroprop-2-enyl)-7-methyl-1,4-thiazepane 1-oxide
SMILESC=C(Cl)CN1CCC(C)S(=O)CC1
InChIInChI=1S/C9H16ClNOS/c1-8(10)7-11-4-3-9(2)13(12)6-5-11/h9H,1,3-7H2,2H3
InChIKeyKXZCYDVEFJUNBZ-UHFFFAOYSA-N
XLogP1.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.75
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroprop-2-enyl)-7-methyl-1,4-thiazepane 1-oxide?
The IUPAC name of 4-(2-chloroprop-2-enyl)-7-methyl-1,4-thiazepane 1-oxide (CID 130627638) is 4-(2-chloroprop-2-enyl)-7-methyl-1,4-thiazepane 1-oxide.
What is the SMILES notation for 4-(2-chloroprop-2-enyl)-7-methyl-1,4-thiazepane 1-oxide?
The canonical SMILES for 4-(2-chloroprop-2-enyl)-7-methyl-1,4-thiazepane 1-oxide is C=C(Cl)CN1CCC(C)S(=O)CC1.
What is the InChIKey of 4-(2-chloroprop-2-enyl)-7-methyl-1,4-thiazepane 1-oxide?
The InChIKey is KXZCYDVEFJUNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNOS/c1-8(10)7-11-4-3-9(2)13(12)6-5-11/h9H,1,3-7H2,2H3.
What are the key properties of 4-(2-chloroprop-2-enyl)-7-methyl-1,4-thiazepane 1-oxide?
4-(2-chloroprop-2-enyl)-7-methyl-1,4-thiazepane 1-oxide has a molecular weight of 221.75 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroprop-2-enyl)-7-methyl-1,4-thiazepane 1-oxide is sourced from PubChem (CID 130627638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).