4-(3-chloropropyl)-1,4-thiazepane 1-oxide

C8H16ClNOS — CID 130644856

IUPAC4-(3-chloropropyl)-1,4-thiazepane 1-oxide
SMILESO=S1CCCN(CCCCl)CC1
InChIInChI=1S/C8H16ClNOS/c9-3-1-4-10-5-2-7-12(11)8-6-10/h1-8H2
InChIKeyXGHNTMBZNFVZRZ-UHFFFAOYSA-N
MW209.74 g/mol
LogP1.07
Rot. Bonds3

About 4-(3-chloropropyl)-1,4-thiazepane 1-oxide

4-(3-chloropropyl)-1,4-thiazepane 1-oxide (PubChem CID 130644856) has the molecular formula C8H16ClNOS and a molecular weight of 209.74 g/mol. Its IUPAC name is 4-(3-chloropropyl)-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name4-(3-chloropropyl)-1,4-thiazepane 1-oxide
PubChem CID130644856
Molecular FormulaC8H16ClNOS
Molecular Weight209.74 g/mol
Exact Mass209.06
IUPAC Name4-(3-chloropropyl)-1,4-thiazepane 1-oxide
SMILESO=S1CCCN(CCCCl)CC1
InChIInChI=1S/C8H16ClNOS/c9-3-1-4-10-5-2-7-12(11)8-6-10/h1-8H2
InChIKeyXGHNTMBZNFVZRZ-UHFFFAOYSA-N
XLogP1.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.74
LogP ≤ 51.07
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-(3-chloropropyl)-1,4-thiazepane 1-oxide?
The IUPAC name of 4-(3-chloropropyl)-1,4-thiazepane 1-oxide (CID 130644856) is 4-(3-chloropropyl)-1,4-thiazepane 1-oxide.
What is the SMILES notation for 4-(3-chloropropyl)-1,4-thiazepane 1-oxide?
The canonical SMILES for 4-(3-chloropropyl)-1,4-thiazepane 1-oxide is O=S1CCCN(CCCCl)CC1.
What is the InChIKey of 4-(3-chloropropyl)-1,4-thiazepane 1-oxide?
The InChIKey is XGHNTMBZNFVZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNOS/c9-3-1-4-10-5-2-7-12(11)8-6-10/h1-8H2.
What are the key properties of 4-(3-chloropropyl)-1,4-thiazepane 1-oxide?
4-(3-chloropropyl)-1,4-thiazepane 1-oxide has a molecular weight of 209.74 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropyl)-1,4-thiazepane 1-oxide is sourced from PubChem (CID 130644856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).