1-[4-(dimethylaminosulfanyl)phenyl]prop-2-yn-1-ol

C11H13NOS — CID 166705404

IUPAC1-[4-(dimethylaminosulfanyl)phenyl]prop-2-yn-1-ol
SMILESC#CC(O)c1ccc(SN(C)C)cc1
InChIInChI=1S/C11H13NOS/c1-4-11(13)9-5-7-10(8-6-9)14-12(2)3/h1,5-8,11,13H,2-3H3
InChIKeyHSKKGNGJVDBLRP-UHFFFAOYSA-N
MW207.30 g/mol
LogP1.92
Rot. Bonds3

About 1-[4-(dimethylaminosulfanyl)phenyl]prop-2-yn-1-ol

1-[4-(dimethylaminosulfanyl)phenyl]prop-2-yn-1-ol (PubChem CID 166705404) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 1-[4-(dimethylaminosulfanyl)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name1-[4-(dimethylaminosulfanyl)phenyl]prop-2-yn-1-ol
PubChem CID166705404
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name1-[4-(dimethylaminosulfanyl)phenyl]prop-2-yn-1-ol
SMILESC#CC(O)c1ccc(SN(C)C)cc1
InChIInChI=1S/C11H13NOS/c1-4-11(13)9-5-7-10(8-6-9)14-12(2)3/h1,5-8,11,13H,2-3H3
InChIKeyHSKKGNGJVDBLRP-UHFFFAOYSA-N
XLogP1.92
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R)-1-hydroxyprop-2-ynyl]benzaldehyde
CID 93496079
(1S)-1-(4-phenylphenyl)prop-2-yn-1-ol
CID 129371328
[(E)-1-(dimethylamino)-3-[4-(1-hydroxyprop-2-ynyl)phenyl]prop-2-enylidene]tungsten
CID 11353164
1-[3-tert-butyl-4-(dimethylamino)phenyl]prop-2-yn-1-ol
CID 86646567
1-(4-propoxyphenyl)prop-2-yn-1-ol
CID 18175407
(1R)-1-thiophen-3-ylprop-2-yn-1-ol
CID 129365776
1-(4-bromo-3-methylphenyl)prop-2-yn-1-ol
CID 81447284
1-(4-methylsulfanylphenyl)-3-trimethylsilylprop-2-yn-1-ol
CID 67313902
N-methyl-N-(4-propan-2-ylphenyl)sulfanylethanamine
CID 155376244
1-[3-hydroxy-3-(4-methylsulfanylphenyl)prop-1-ynyl]cyclopentan-1-ol
CID 18386053
(1R)-1-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-yn-1-ol
CID 129363499
1-(1,2,3,4-tetrahydroisoquinolin-7-yl)prop-2-yn-1-ol
CID 91091154

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylaminosulfanyl)phenyl]prop-2-yn-1-ol?
The IUPAC name of 1-[4-(dimethylaminosulfanyl)phenyl]prop-2-yn-1-ol (CID 166705404) is 1-[4-(dimethylaminosulfanyl)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 1-[4-(dimethylaminosulfanyl)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 1-[4-(dimethylaminosulfanyl)phenyl]prop-2-yn-1-ol is C#CC(O)c1ccc(SN(C)C)cc1.
What is the InChIKey of 1-[4-(dimethylaminosulfanyl)phenyl]prop-2-yn-1-ol?
The InChIKey is HSKKGNGJVDBLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-4-11(13)9-5-7-10(8-6-9)14-12(2)3/h1,5-8,11,13H,2-3H3.
What are the key properties of 1-[4-(dimethylaminosulfanyl)phenyl]prop-2-yn-1-ol?
1-[4-(dimethylaminosulfanyl)phenyl]prop-2-yn-1-ol has a molecular weight of 207.30 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylaminosulfanyl)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 166705404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).