[3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylthiomorpholin-4-yl)methanone

C15H16ClNO2S — CID 81294944

IUPAC[3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylthiomorpholin-4-yl)methanone
SMILESCC1CSCCN1C(=O)c1ccc(C#CCO)c(Cl)c1
InChIInChI=1S/C15H16ClNO2S/c1-11-10-20-8-6-17(11)15(19)13-5-4-12(3-2-7-18)14(16)9-13/h4-5,9,11,18H,6-8,10H2,1H3
InChIKeyRDJKZMIRQGNXKP-UHFFFAOYSA-N
MW309.82 g/mol
LogP2.26
Rot. Bonds1

About [3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylthiomorpholin-4-yl)methanone

[3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylthiomorpholin-4-yl)methanone (PubChem CID 81294944) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is [3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name[3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylthiomorpholin-4-yl)methanone
PubChem CID81294944
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC Name[3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylthiomorpholin-4-yl)methanone
SMILESCC1CSCCN1C(=O)c1ccc(C#CCO)c(Cl)c1
InChIInChI=1S/C15H16ClNO2S/c1-11-10-20-8-6-17(11)15(19)13-5-4-12(3-2-7-18)14(16)9-13/h4-5,9,11,18H,6-8,10H2,1H3
InChIKeyRDJKZMIRQGNXKP-UHFFFAOYSA-N
XLogP2.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylthiomorpholin-4-yl)methanone?
The IUPAC name of [3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylthiomorpholin-4-yl)methanone (CID 81294944) is [3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylthiomorpholin-4-yl)methanone.
What is the SMILES notation for [3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylthiomorpholin-4-yl)methanone?
The canonical SMILES for [3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylthiomorpholin-4-yl)methanone is CC1CSCCN1C(=O)c1ccc(C#CCO)c(Cl)c1.
What is the InChIKey of [3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylthiomorpholin-4-yl)methanone?
The InChIKey is RDJKZMIRQGNXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c1-11-10-20-8-6-17(11)15(19)13-5-4-12(3-2-7-18)14(16)9-13/h4-5,9,11,18H,6-8,10H2,1H3.
What are the key properties of [3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylthiomorpholin-4-yl)methanone?
[3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylthiomorpholin-4-yl)methanone has a molecular weight of 309.82 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 81294944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).