1-[8-(2-chloro-4-methylphenyl)sulfanyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-3-methylazetidin-3-ol

C19H27ClN2O2S — CID 170120143

IUPAC1-[8-(2-chloro-4-methylphenyl)sulfanyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-3-methylazetidin-3-ol
SMILESCc1ccc(SN2CCC3(CC2)CC(N2CC(C)(O)C2)CO3)c(Cl)c1
InChIInChI=1S/C19H27ClN2O2S/c1-14-3-4-17(16(20)9-14)25-22-7-5-19(6-8-22)10-15(11-24-19)21-12-18(2,23)13-21/h3-4,9,15,23H,5-8,10-13H2,1-2H3
InChIKeySAEZURXCFNMPPL-UHFFFAOYSA-N
MW382.96 g/mol
LogP3.35
Rot. Bonds3

About 1-[8-(2-chloro-4-methylphenyl)sulfanyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-3-methylazetidin-3-ol

1-[8-(2-chloro-4-methylphenyl)sulfanyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-3-methylazetidin-3-ol (PubChem CID 170120143) has the molecular formula C19H27ClN2O2S and a molecular weight of 382.96 g/mol. Its IUPAC name is 1-[8-(2-chloro-4-methylphenyl)sulfanyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-3-methylazetidin-3-ol.

Molecular Properties

Compound Name1-[8-(2-chloro-4-methylphenyl)sulfanyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-3-methylazetidin-3-ol
PubChem CID170120143
Molecular FormulaC19H27ClN2O2S
Molecular Weight382.96 g/mol
Exact Mass382.15
IUPAC Name1-[8-(2-chloro-4-methylphenyl)sulfanyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-3-methylazetidin-3-ol
SMILESCc1ccc(SN2CCC3(CC2)CC(N2CC(C)(O)C2)CO3)c(Cl)c1
InChIInChI=1S/C19H27ClN2O2S/c1-14-3-4-17(16(20)9-14)25-22-7-5-19(6-8-22)10-15(11-24-19)21-12-18(2,23)13-21/h3-4,9,15,23H,5-8,10-13H2,1-2H3
InChIKeySAEZURXCFNMPPL-UHFFFAOYSA-N
XLogP3.35
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.96
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(2-chloro-4-methylphenyl)sulfanyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-3-methylazetidin-3-ol?
The IUPAC name of 1-[8-(2-chloro-4-methylphenyl)sulfanyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-3-methylazetidin-3-ol (CID 170120143) is 1-[8-(2-chloro-4-methylphenyl)sulfanyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-3-methylazetidin-3-ol.
What is the SMILES notation for 1-[8-(2-chloro-4-methylphenyl)sulfanyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-3-methylazetidin-3-ol?
The canonical SMILES for 1-[8-(2-chloro-4-methylphenyl)sulfanyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-3-methylazetidin-3-ol is Cc1ccc(SN2CCC3(CC2)CC(N2CC(C)(O)C2)CO3)c(Cl)c1.
What is the InChIKey of 1-[8-(2-chloro-4-methylphenyl)sulfanyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-3-methylazetidin-3-ol?
The InChIKey is SAEZURXCFNMPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O2S/c1-14-3-4-17(16(20)9-14)25-22-7-5-19(6-8-22)10-15(11-24-19)21-12-18(2,23)13-21/h3-4,9,15,23H,5-8,10-13H2,1-2H3.
What are the key properties of 1-[8-(2-chloro-4-methylphenyl)sulfanyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-3-methylazetidin-3-ol?
1-[8-(2-chloro-4-methylphenyl)sulfanyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-3-methylazetidin-3-ol has a molecular weight of 382.96 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(2-chloro-4-methylphenyl)sulfanyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-3-methylazetidin-3-ol is sourced from PubChem (CID 170120143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).