4-heptyl-1,4-thiazepane

C12H25NS — CID 142259065

IUPAC4-heptyl-1,4-thiazepane
SMILESCCCCCCCN1CCCSCC1
InChIInChI=1S/C12H25NS/c1-2-3-4-5-6-8-13-9-7-11-14-12-10-13/h2-12H2,1H3
InChIKeyYLPUYXDVXRCXMZ-UHFFFAOYSA-N
MW215.41 g/mol
LogP3.40
Rot. Bonds6

About 4-heptyl-1,4-thiazepane

4-heptyl-1,4-thiazepane (PubChem CID 142259065) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is 4-heptyl-1,4-thiazepane.

Molecular Properties

Compound Name4-heptyl-1,4-thiazepane
PubChem CID142259065
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC Name4-heptyl-1,4-thiazepane
SMILESCCCCCCCN1CCCSCC1
InChIInChI=1S/C12H25NS/c1-2-3-4-5-6-8-13-9-7-11-14-12-10-13/h2-12H2,1H3
InChIKeyYLPUYXDVXRCXMZ-UHFFFAOYSA-N
XLogP3.40
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.41
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-heptyl-1,4-thiazepane?
The IUPAC name of 4-heptyl-1,4-thiazepane (CID 142259065) is 4-heptyl-1,4-thiazepane.
What is the SMILES notation for 4-heptyl-1,4-thiazepane?
The canonical SMILES for 4-heptyl-1,4-thiazepane is CCCCCCCN1CCCSCC1.
What is the InChIKey of 4-heptyl-1,4-thiazepane?
The InChIKey is YLPUYXDVXRCXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NS/c1-2-3-4-5-6-8-13-9-7-11-14-12-10-13/h2-12H2,1H3.
What are the key properties of 4-heptyl-1,4-thiazepane?
4-heptyl-1,4-thiazepane has a molecular weight of 215.41 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-1,4-thiazepane is sourced from PubChem (CID 142259065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).