2-[(3-methylphenoxy)methyl]prop-2-ene-1-thiol

C11H14OS — CID 103073629

IUPAC2-[(3-methylphenoxy)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)COc1cccc(C)c1
InChIInChI=1S/C11H14OS/c1-9-4-3-5-11(6-9)12-7-10(2)8-13/h3-6,13H,2,7-8H2,1H3
InChIKeyRWHFUFSIQXRGOS-UHFFFAOYSA-N
MW194.30 g/mol
LogP2.86
Rot. Bonds4

About 2-[(3-methylphenoxy)methyl]prop-2-ene-1-thiol

2-[(3-methylphenoxy)methyl]prop-2-ene-1-thiol (PubChem CID 103073629) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is 2-[(3-methylphenoxy)methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[(3-methylphenoxy)methyl]prop-2-ene-1-thiol
PubChem CID103073629
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC Name2-[(3-methylphenoxy)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)COc1cccc(C)c1
InChIInChI=1S/C11H14OS/c1-9-4-3-5-11(6-9)12-7-10(2)8-13/h3-6,13H,2,7-8H2,1H3
InChIKeyRWHFUFSIQXRGOS-UHFFFAOYSA-N
XLogP2.86
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[(E)-2-methylbut-2-enoxy]benzene
CID 142973314
1-(3-methylphenoxy)butan-2-one
CID 19100291
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
(3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate
CID 19167596
N-methyl-2-(3-methylphenoxy)acetamide
CID 15943355
ethane;1-ethoxy-3-methylbenzene;methanol
CID 142994688
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
2-(3-methylphenoxy)-N,N-di(propan-2-yl)acetamide
CID 892170
1-(3-methylphenoxy)butane-2,3-diimine
CID 142848853
methyl 3-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate
CID 28638195
propyl 2-(3-methylphenoxy)acetate
CID 78907736
2-(3-methylphenoxy)-N-(3-methylphenyl)acetamide
CID 2787094

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenoxy)methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[(3-methylphenoxy)methyl]prop-2-ene-1-thiol (CID 103073629) is 2-[(3-methylphenoxy)methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[(3-methylphenoxy)methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[(3-methylphenoxy)methyl]prop-2-ene-1-thiol is C=C(CS)COc1cccc(C)c1.
What is the InChIKey of 2-[(3-methylphenoxy)methyl]prop-2-ene-1-thiol?
The InChIKey is RWHFUFSIQXRGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS/c1-9-4-3-5-11(6-9)12-7-10(2)8-13/h3-6,13H,2,7-8H2,1H3.
What are the key properties of 2-[(3-methylphenoxy)methyl]prop-2-ene-1-thiol?
2-[(3-methylphenoxy)methyl]prop-2-ene-1-thiol has a molecular weight of 194.30 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenoxy)methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).