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

C15H27NOS — CID 62613061

IUPAC4-propyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one
SMILESCCCC1CCC(=O)C(CN2CCCSCC2)C1
InChIInChI=1S/C15H27NOS/c1-2-4-13-5-6-15(17)14(11-13)12-16-7-3-9-18-10-8-16/h13-14H,2-12H2,1H3
InChIKeyVFFZKOBHIAWANT-UHFFFAOYSA-N
MW269.45 g/mol
LogP3.21
Rot. Bonds4

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

4-propyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one (PubChem CID 62613061) has the molecular formula C15H27NOS and a molecular weight of 269.45 g/mol. Its IUPAC name is 4-propyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-propyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one
PubChem CID62613061
Molecular FormulaC15H27NOS
Molecular Weight269.45 g/mol
Exact Mass269.18
IUPAC Name4-propyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one
SMILESCCCC1CCC(=O)C(CN2CCCSCC2)C1
InChIInChI=1S/C15H27NOS/c1-2-4-13-5-6-15(17)14(11-13)12-16-7-3-9-18-10-8-16/h13-14H,2-12H2,1H3
InChIKeyVFFZKOBHIAWANT-UHFFFAOYSA-N
XLogP3.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.45
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

4-(Dimethylamino)-5-(thian-4-yl)pentan-2-one
CID 58143320
2-[[Methyl(thiolan-3-yl)amino]methyl]-4-propylcyclohexan-1-one
CID 55094730
4-Ethyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one
CID 55094972
4-Propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one
CID 55106493
4-Methyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one
CID 62612897
4-Tert-butyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one
CID 62613062
4-Methyl-2-(thiomorpholin-4-ylmethyl)cyclohexan-1-one
CID 62613183
4-Ethyl-2-(thiomorpholin-4-ylmethyl)cyclohexan-1-one
CID 62613184
4-Propyl-2-(thiomorpholin-4-ylmethyl)cyclohexan-1-one
CID 62613185
2-(1,4-Thiazepan-4-ylmethyl)cycloheptan-1-one
CID 62613230
4-Tert-butyl-2-(thiomorpholin-4-ylmethyl)cyclohexan-1-one
CID 62613349
2-(Thiomorpholin-4-ylmethyl)cycloheptan-1-one
CID 62613351

Frequently Asked Questions

What is the IUPAC name of 4-propyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one?
The IUPAC name of 4-propyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one (CID 62613061) is 4-propyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one.
What is the SMILES notation for 4-propyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one?
The canonical SMILES for 4-propyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one is CCCC1CCC(=O)C(CN2CCCSCC2)C1.
What is the InChIKey of 4-propyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one?
The InChIKey is VFFZKOBHIAWANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NOS/c1-2-4-13-5-6-15(17)14(11-13)12-16-7-3-9-18-10-8-16/h13-14H,2-12H2,1H3.
What are the key properties of 4-propyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one?
4-propyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one has a molecular weight of 269.45 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one is sourced from PubChem (CID 62613061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).