4-ethyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one

C14H25NOS — CID 55094972

IUPAC4-ethyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one
SMILESCCC1CCC(=O)C(CN2CCCSCC2)C1
InChIInChI=1S/C14H25NOS/c1-2-12-4-5-14(16)13(10-12)11-15-6-3-8-17-9-7-15/h12-13H,2-11H2,1H3
InChIKeyDPHYMPBWRQACPQ-UHFFFAOYSA-N
MW255.43 g/mol
LogP2.82
Rot. Bonds3

About 4-ethyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one

4-ethyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one (PubChem CID 55094972) has the molecular formula C14H25NOS and a molecular weight of 255.43 g/mol. Its IUPAC name is 4-ethyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-ethyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one
PubChem CID55094972
Molecular FormulaC14H25NOS
Molecular Weight255.43 g/mol
Exact Mass255.17
IUPAC Name4-ethyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one
SMILESCCC1CCC(=O)C(CN2CCCSCC2)C1
InChIInChI=1S/C14H25NOS/c1-2-12-4-5-14(16)13(10-12)11-15-6-3-8-17-9-7-15/h12-13H,2-11H2,1H3
InChIKeyDPHYMPBWRQACPQ-UHFFFAOYSA-N
XLogP2.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one?
The IUPAC name of 4-ethyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one (CID 55094972) is 4-ethyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one.
What is the SMILES notation for 4-ethyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one?
The canonical SMILES for 4-ethyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one is CCC1CCC(=O)C(CN2CCCSCC2)C1.
What is the InChIKey of 4-ethyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one?
The InChIKey is DPHYMPBWRQACPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NOS/c1-2-12-4-5-14(16)13(10-12)11-15-6-3-8-17-9-7-15/h12-13H,2-11H2,1H3.
What are the key properties of 4-ethyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one?
4-ethyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one has a molecular weight of 255.43 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one is sourced from PubChem (CID 55094972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).