7-[3-(3-chlorophenyl)-2-methylpropyl]-2-thia-7-azaspiro[3.4]octane;cyclohexanol

C22H34ClNOS — CID 168907393

IUPAC7-[3-(3-chlorophenyl)-2-methylpropyl]-2-thia-7-azaspiro[3.4]octane;cyclohexanol
SMILESCC(Cc1cccc(Cl)c1)CN1CCC2(CSC2)C1.OC1CCCCC1
InChIInChI=1S/C16H22ClNS.C6H12O/c1-13(7-14-3-2-4-15(17)8-14)9-18-6-5-16(10-18)11-19-12-16;7-6-4-2-1-3-5-6/h2-4,8,13H,5-7,9-12H2,1H3;6-7H,1-5H2
InChIKeyUYZHHIFSQKANQA-UHFFFAOYSA-N
MW396.04 g/mol
LogP5.27
Rot. Bonds4

About 7-[3-(3-chlorophenyl)-2-methylpropyl]-2-thia-7-azaspiro[3.4]octane;cyclohexanol

7-[3-(3-chlorophenyl)-2-methylpropyl]-2-thia-7-azaspiro[3.4]octane;cyclohexanol (PubChem CID 168907393) has the molecular formula C22H34ClNOS and a molecular weight of 396.04 g/mol. Its IUPAC name is 7-[3-(3-chlorophenyl)-2-methylpropyl]-2-thia-7-azaspiro[3.4]octane;cyclohexanol.

Molecular Properties

Compound Name7-[3-(3-chlorophenyl)-2-methylpropyl]-2-thia-7-azaspiro[3.4]octane;cyclohexanol
PubChem CID168907393
Molecular FormulaC22H34ClNOS
Molecular Weight396.04 g/mol
Exact Mass395.20
IUPAC Name7-[3-(3-chlorophenyl)-2-methylpropyl]-2-thia-7-azaspiro[3.4]octane;cyclohexanol
SMILESCC(Cc1cccc(Cl)c1)CN1CCC2(CSC2)C1.OC1CCCCC1
InChIInChI=1S/C16H22ClNS.C6H12O/c1-13(7-14-3-2-4-15(17)8-14)9-18-6-5-16(10-18)11-19-12-16;7-6-4-2-1-3-5-6/h2-4,8,13H,5-7,9-12H2,1H3;6-7H,1-5H2
InChIKeyUYZHHIFSQKANQA-UHFFFAOYSA-N
XLogP5.27
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.04
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(3-chlorophenyl)-2-methylpropyl]-2-thia-7-azaspiro[3.4]octane;cyclohexanol?
The IUPAC name of 7-[3-(3-chlorophenyl)-2-methylpropyl]-2-thia-7-azaspiro[3.4]octane;cyclohexanol (CID 168907393) is 7-[3-(3-chlorophenyl)-2-methylpropyl]-2-thia-7-azaspiro[3.4]octane;cyclohexanol.
What is the SMILES notation for 7-[3-(3-chlorophenyl)-2-methylpropyl]-2-thia-7-azaspiro[3.4]octane;cyclohexanol?
The canonical SMILES for 7-[3-(3-chlorophenyl)-2-methylpropyl]-2-thia-7-azaspiro[3.4]octane;cyclohexanol is CC(Cc1cccc(Cl)c1)CN1CCC2(CSC2)C1.OC1CCCCC1.
What is the InChIKey of 7-[3-(3-chlorophenyl)-2-methylpropyl]-2-thia-7-azaspiro[3.4]octane;cyclohexanol?
The InChIKey is UYZHHIFSQKANQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNS.C6H12O/c1-13(7-14-3-2-4-15(17)8-14)9-18-6-5-16(10-18)11-19-12-16;7-6-4-2-1-3-5-6/h2-4,8,13H,5-7,9-12H2,1H3;6-7H,1-5H2.
What are the key properties of 7-[3-(3-chlorophenyl)-2-methylpropyl]-2-thia-7-azaspiro[3.4]octane;cyclohexanol?
7-[3-(3-chlorophenyl)-2-methylpropyl]-2-thia-7-azaspiro[3.4]octane;cyclohexanol has a molecular weight of 396.04 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3-chlorophenyl)-2-methylpropyl]-2-thia-7-azaspiro[3.4]octane;cyclohexanol is sourced from PubChem (CID 168907393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).