4-tert-butyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one

C16H29NOS — CID 62613062

IUPAC4-tert-butyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C(CN2CCCSCC2)C1
InChIInChI=1S/C16H29NOS/c1-16(2,3)14-5-6-15(18)13(11-14)12-17-7-4-9-19-10-8-17/h13-14H,4-12H2,1-3H3
InChIKeyQOKKRYVIJLEPFV-UHFFFAOYSA-N
MW283.48 g/mol
LogP3.46
Rot. Bonds2

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

4-tert-butyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one (PubChem CID 62613062) has the molecular formula C16H29NOS and a molecular weight of 283.48 g/mol. Its IUPAC name is 4-tert-butyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-tert-butyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one
PubChem CID62613062
Molecular FormulaC16H29NOS
Molecular Weight283.48 g/mol
Exact Mass283.20
IUPAC Name4-tert-butyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C(CN2CCCSCC2)C1
InChIInChI=1S/C16H29NOS/c1-16(2,3)14-5-6-15(18)13(11-14)12-17-7-4-9-19-10-8-17/h13-14H,4-12H2,1-3H3
InChIKeyQOKKRYVIJLEPFV-UHFFFAOYSA-N
XLogP3.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.48
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one?
The IUPAC name of 4-tert-butyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one (CID 62613062) is 4-tert-butyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one.
What is the SMILES notation for 4-tert-butyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one?
The canonical SMILES for 4-tert-butyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one is CC(C)(C)C1CCC(=O)C(CN2CCCSCC2)C1.
What is the InChIKey of 4-tert-butyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one?
The InChIKey is QOKKRYVIJLEPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NOS/c1-16(2,3)14-5-6-15(18)13(11-14)12-17-7-4-9-19-10-8-17/h13-14H,4-12H2,1-3H3.
What are the key properties of 4-tert-butyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one?
4-tert-butyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one has a molecular weight of 283.48 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexan-1-one is sourced from PubChem (CID 62613062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).