3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-yne-1-thiol

C13H16OS — CID 169487118

IUPAC3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-yne-1-thiol
SMILESCC(C)(C)Oc1ccc(C#CCS)cc1
InChIInChI=1S/C13H16OS/c1-13(2,3)14-12-8-6-11(7-9-12)5-4-10-15/h6-9,15H,10H2,1-3H3
InChIKeyGNCFSJKOJWFMOQ-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.15
Rot. Bonds1

About 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-yne-1-thiol

3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-yne-1-thiol (PubChem CID 169487118) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-yne-1-thiol
PubChem CID169487118
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC Name3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-yne-1-thiol
SMILESCC(C)(C)Oc1ccc(C#CCS)cc1
InChIInChI=1S/C13H16OS/c1-13(2,3)14-12-8-6-11(7-9-12)5-4-10-15/h6-9,15H,10H2,1-3H3
InChIKeyGNCFSJKOJWFMOQ-UHFFFAOYSA-N
XLogP3.15
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-ynenitrile
CID 170475377
1-[(2-methylpropan-2-yl)oxy]-4-non-1-ynylbenzene
CID 146002768
1-[3-(1-ethoxyethoxy)prop-1-ynyl]-4-[(2-methylpropan-2-yl)oxy]benzene
CID 146002740
4-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-yn-2-ol
CID 146002748
ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-ynoate
CID 146002754
3-(4-ethynylphenyl)prop-2-yne-1-thiol
CID 169486079
3-(4-bromophenyl)prop-2-yne-1-thiol
CID 169487574
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol
CID 146002747
4-ethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol
CID 146002741
1-[(2-methylpropan-2-yl)oxy]-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylbenzene
CID 126746102
ethene;1-ethoxy-4-[(2-methylpropan-2-yl)oxy]benzene
CID 174706040
2-methyl-6-[4-(trifluoromethoxy)phenyl]hex-5-yn-2-ol
CID 69465122

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-yne-1-thiol?
The IUPAC name of 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-yne-1-thiol (CID 169487118) is 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-yne-1-thiol.
What is the SMILES notation for 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-yne-1-thiol?
The canonical SMILES for 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-yne-1-thiol is CC(C)(C)Oc1ccc(C#CCS)cc1.
What is the InChIKey of 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-yne-1-thiol?
The InChIKey is GNCFSJKOJWFMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS/c1-13(2,3)14-12-8-6-11(7-9-12)5-4-10-15/h6-9,15H,10H2,1-3H3.
What are the key properties of 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-yne-1-thiol?
3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-yne-1-thiol has a molecular weight of 220.34 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-yne-1-thiol is sourced from PubChem (CID 169487118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).