3-(2,3,5,6-tetramethylphenyl)prop-2-yne-1-thiol

C13H16S — CID 169487656

IUPAC3-(2,3,5,6-tetramethylphenyl)prop-2-yne-1-thiol
SMILESCc1cc(C)c(C)c(C#CCS)c1C
InChIInChI=1S/C13H16S/c1-9-8-10(2)12(4)13(11(9)3)6-5-7-14/h8,14H,7H2,1-4H3
InChIKeyDITSSKGPDGBUMN-UHFFFAOYSA-N
MW204.34 g/mol
LogP3.20
Rot. Bonds

About 3-(2,3,5,6-tetramethylphenyl)prop-2-yne-1-thiol

3-(2,3,5,6-tetramethylphenyl)prop-2-yne-1-thiol (PubChem CID 169487656) has the molecular formula C13H16S and a molecular weight of 204.34 g/mol. Its IUPAC name is 3-(2,3,5,6-tetramethylphenyl)prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-(2,3,5,6-tetramethylphenyl)prop-2-yne-1-thiol
PubChem CID169487656
Molecular FormulaC13H16S
Molecular Weight204.34 g/mol
Exact Mass204.10
IUPAC Name3-(2,3,5,6-tetramethylphenyl)prop-2-yne-1-thiol
SMILESCc1cc(C)c(C)c(C#CCS)c1C
InChIInChI=1S/C13H16S/c1-9-8-10(2)12(4)13(11(9)3)6-5-7-14/h8,14H,7H2,1-4H3
InChIKeyDITSSKGPDGBUMN-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2,3,5,6-tetramethylphenyl)prop-2-ynyl]piperazine
CID 60799948
4-methyl-5-(3-sulfanylprop-1-ynyl)thiophene-2-carbaldehyde
CID 169486122
3-(4-bromo-2,6-difluorophenyl)prop-2-yne-1-thiol
CID 169487636
3-(5-amino-2-fluoro-4-methylphenyl)prop-2-yne-1-thiol
CID 169486528
3-(3-methoxy-3-methylbut-1-ynyl)-1,2,4,5-tetramethylbenzene
CID 10775834
3-(3-methylphenyl)prop-2-yne-1-thiol
CID 169485951
4-methyl-3-(3-sulfanylprop-1-ynyl)benzonitrile
CID 169486578
4-methyl-2-(3-sulfanylprop-1-ynyl)phenol
CID 169486152
1-[4-methyl-3-(3-sulfanylprop-1-ynyl)phenyl]ethanone
CID 169486863
5-methyl-2-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486836
3-(2-amino-5-methyl-3-pyridinyl)prop-2-yne-1-thiol
CID 169486185
3-(5-methyl-2-pyridinyl)prop-2-yne-1-thiol
CID 169486018

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,5,6-tetramethylphenyl)prop-2-yne-1-thiol?
The IUPAC name of 3-(2,3,5,6-tetramethylphenyl)prop-2-yne-1-thiol (CID 169487656) is 3-(2,3,5,6-tetramethylphenyl)prop-2-yne-1-thiol.
What is the SMILES notation for 3-(2,3,5,6-tetramethylphenyl)prop-2-yne-1-thiol?
The canonical SMILES for 3-(2,3,5,6-tetramethylphenyl)prop-2-yne-1-thiol is Cc1cc(C)c(C)c(C#CCS)c1C.
What is the InChIKey of 3-(2,3,5,6-tetramethylphenyl)prop-2-yne-1-thiol?
The InChIKey is DITSSKGPDGBUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16S/c1-9-8-10(2)12(4)13(11(9)3)6-5-7-14/h8,14H,7H2,1-4H3.
What are the key properties of 3-(2,3,5,6-tetramethylphenyl)prop-2-yne-1-thiol?
3-(2,3,5,6-tetramethylphenyl)prop-2-yne-1-thiol has a molecular weight of 204.34 g/mol, XLogP of 3.20, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,5,6-tetramethylphenyl)prop-2-yne-1-thiol is sourced from PubChem (CID 169487656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).