3-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol

C14H17NO3S2 — CID 60823863

IUPAC3-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol
SMILESCc1ccc(C#CCO)cc1S(=O)(=O)N1CCSCC1
InChIInChI=1S/C14H17NO3S2/c1-12-4-5-13(3-2-8-16)11-14(12)20(17,18)15-6-9-19-10-7-15/h4-5,11,16H,6-10H2,1H3
InChIKeyDMMMSEIWPNPAJU-UHFFFAOYSA-N
MW311.43 g/mol
LogP1.08
Rot. Bonds2

About 3-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol

3-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol (PubChem CID 60823863) has the molecular formula C14H17NO3S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 3-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol
PubChem CID60823863
Molecular FormulaC14H17NO3S2
Molecular Weight311.43 g/mol
Exact Mass311.06
IUPAC Name3-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol
SMILESCc1ccc(C#CCO)cc1S(=O)(=O)N1CCSCC1
InChIInChI=1S/C14H17NO3S2/c1-12-4-5-13(3-2-8-16)11-14(12)20(17,18)15-6-9-19-10-7-15/h4-5,11,16H,6-10H2,1H3
InChIKeyDMMMSEIWPNPAJU-UHFFFAOYSA-N
XLogP1.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]prop-2-yn-1-ol
CID 60824742
1-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylpyrrolidine-3,4-diol
CID 106673160
1-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol
CID 103357670
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-piperidin-1-ylbenzenesulfonamide
CID 83015385
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzenesulfonamide
CID 103064479
3-[4-(azepan-1-ylsulfonyl)-3-chlorophenyl]prop-2-yn-1-ol
CID 60824588
5-(3-hydroxyprop-1-ynyl)-N',N',2-trimethylbenzenesulfonohydrazide
CID 83023485
N-tert-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60822707
5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 60824779
3-[4-methyl-3-(1,4-oxazepan-4-ylsulfonyl)phenyl]prop-2-yn-1-amine
CID 62967135
N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-N,2-dimethylbenzenesulfonamide
CID 54879954
5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide
CID 60824774

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol?
The IUPAC name of 3-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol (CID 60823863) is 3-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol?
The canonical SMILES for 3-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol is Cc1ccc(C#CCO)cc1S(=O)(=O)N1CCSCC1.
What is the InChIKey of 3-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol?
The InChIKey is DMMMSEIWPNPAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S2/c1-12-4-5-13(3-2-8-16)11-14(12)20(17,18)15-6-9-19-10-7-15/h4-5,11,16H,6-10H2,1H3.
What are the key properties of 3-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol?
3-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol has a molecular weight of 311.43 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol is sourced from PubChem (CID 60823863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).