(E)-1-(2-methylphenyl)prop-1-ene-1-thiol

C10H12S — CID 142259115

IUPAC(E)-1-(2-methylphenyl)prop-1-ene-1-thiol
SMILESC/C=C(/S)c1ccccc1C
InChIInChI=1S/C10H12S/c1-3-10(11)9-7-5-4-6-8(9)2/h3-7,11H,1-2H3/b10-3+
InChIKeyNQIYOFHJVTYLII-XCVCLJGOSA-N
MW164.27 g/mol
LogP3.29
Rot. Bonds1

About (E)-1-(2-methylphenyl)prop-1-ene-1-thiol

(E)-1-(2-methylphenyl)prop-1-ene-1-thiol (PubChem CID 142259115) has the molecular formula C10H12S and a molecular weight of 164.27 g/mol. Its IUPAC name is (E)-1-(2-methylphenyl)prop-1-ene-1-thiol.

Molecular Properties

Compound Name(E)-1-(2-methylphenyl)prop-1-ene-1-thiol
PubChem CID142259115
Molecular FormulaC10H12S
Molecular Weight164.27 g/mol
Exact Mass164.07
IUPAC Name(E)-1-(2-methylphenyl)prop-1-ene-1-thiol
SMILESC/C=C(/S)c1ccccc1C
InChIInChI=1S/C10H12S/c1-3-10(11)9-7-5-4-6-8(9)2/h3-7,11H,1-2H3/b10-3+
InChIKeyNQIYOFHJVTYLII-XCVCLJGOSA-N
XLogP3.29
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-methyl-1H-indole;(E)-1-(2-methylphenyl)prop-1-ene-1-thiol;molecular hydrogen
CID 142259114
1-[(E)-but-2-en-2-yl]-2-methylbenzene
CID 12835573
(Z)-1-(2-methylphenyl)prop-1-en-1-amine
CID 126678655
1-methyl-2-(1-phenylprop-1-enyl)benzene
CID 54442405
ethane;(E)-2-(2-methylphenyl)but-2-enal
CID 143157071
2,2-bis(2-methylphenyl)ethenone
CID 102330558
(E)-3-(2-methylphenyl)-2-oxopent-3-enoic acid
CID 143135216
1-methyl-2-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]benzene
CID 142414325
ethane;1-(2-methylphenyl)ethanone;prop-1-ene
CID 171517790
[2-(2-methylbenzoyl)phenyl]-(2-methylphenyl)methanone
CID 15597717
1-methyl-2-[(3E,5Z)-4-(2-methylphenyl)hepta-1,3,5-trien-2-yl]benzene
CID 144508222
[(Z)-1-(2-methylphenyl)prop-1-enyl] formate
CID 142267144

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-methylphenyl)prop-1-ene-1-thiol?
The IUPAC name of (E)-1-(2-methylphenyl)prop-1-ene-1-thiol (CID 142259115) is (E)-1-(2-methylphenyl)prop-1-ene-1-thiol.
What is the SMILES notation for (E)-1-(2-methylphenyl)prop-1-ene-1-thiol?
The canonical SMILES for (E)-1-(2-methylphenyl)prop-1-ene-1-thiol is C/C=C(/S)c1ccccc1C.
What is the InChIKey of (E)-1-(2-methylphenyl)prop-1-ene-1-thiol?
The InChIKey is NQIYOFHJVTYLII-XCVCLJGOSA-N. The full InChI is InChI=1S/C10H12S/c1-3-10(11)9-7-5-4-6-8(9)2/h3-7,11H,1-2H3/b10-3+.
What are the key properties of (E)-1-(2-methylphenyl)prop-1-ene-1-thiol?
(E)-1-(2-methylphenyl)prop-1-ene-1-thiol has a molecular weight of 164.27 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-methylphenyl)prop-1-ene-1-thiol is sourced from PubChem (CID 142259115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).