4-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one

C15H27NOS — CID 55106493

IUPAC4-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one
SMILESCC(C)C1CCC(=O)C(CN2CCCSCC2)C1
InChIInChI=1S/C15H27NOS/c1-12(2)13-4-5-15(17)14(10-13)11-16-6-3-8-18-9-7-16/h12-14H,3-11H2,1-2H3
InChIKeyAXHUVILTEUYFGN-UHFFFAOYSA-N
MW269.45 g/mol
LogP3.07
Rot. Bonds3

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

4-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one (PubChem CID 55106493) has the molecular formula C15H27NOS and a molecular weight of 269.45 g/mol. Its IUPAC name is 4-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one
PubChem CID55106493
Molecular FormulaC15H27NOS
Molecular Weight269.45 g/mol
Exact Mass269.18
IUPAC Name4-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one
SMILESCC(C)C1CCC(=O)C(CN2CCCSCC2)C1
InChIInChI=1S/C15H27NOS/c1-12(2)13-4-5-15(17)14(10-13)11-16-6-3-8-18-9-7-16/h12-14H,3-11H2,1-2H3
InChIKeyAXHUVILTEUYFGN-UHFFFAOYSA-N
XLogP3.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.45
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one?
The IUPAC name of 4-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one (CID 55106493) is 4-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one.
What is the SMILES notation for 4-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one?
The canonical SMILES for 4-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one is CC(C)C1CCC(=O)C(CN2CCCSCC2)C1.
What is the InChIKey of 4-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one?
The InChIKey is AXHUVILTEUYFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NOS/c1-12(2)13-4-5-15(17)14(10-13)11-16-6-3-8-18-9-7-16/h12-14H,3-11H2,1-2H3.
What are the key properties of 4-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one?
4-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one has a molecular weight of 269.45 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one is sourced from PubChem (CID 55106493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).