4-methyl-3-prop-1-en-2-ylbenzenethiol

C10H12S — CID 142019930

IUPAC4-methyl-3-prop-1-en-2-ylbenzenethiol
SMILESC=C(C)c1cc(S)ccc1C
InChIInChI=1S/C10H12S/c1-7(2)10-6-9(11)5-4-8(10)3/h4-6,11H,1H2,2-3H3
InChIKeyPZDMAVHZIFQXHO-UHFFFAOYSA-N
MW164.27 g/mol
LogP3.32
Rot. Bonds1

About 4-methyl-3-prop-1-en-2-ylbenzenethiol

4-methyl-3-prop-1-en-2-ylbenzenethiol (PubChem CID 142019930) has the molecular formula C10H12S and a molecular weight of 164.27 g/mol. Its IUPAC name is 4-methyl-3-prop-1-en-2-ylbenzenethiol.

Molecular Properties

Compound Name4-methyl-3-prop-1-en-2-ylbenzenethiol
PubChem CID142019930
Molecular FormulaC10H12S
Molecular Weight164.27 g/mol
Exact Mass164.07
IUPAC Name4-methyl-3-prop-1-en-2-ylbenzenethiol
SMILESC=C(C)c1cc(S)ccc1C
InChIInChI=1S/C10H12S/c1-7(2)10-6-9(11)5-4-8(10)3/h4-6,11H,1H2,2-3H3
InChIKeyPZDMAVHZIFQXHO-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
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

2,4-dimethyl-5-prop-1-en-2-ylbenzenethiol
CID 142349679
3-[(2Z)-4,5-dimethylidenehepta-2,6-dien-2-yl]-4-methylbenzenethiol
CID 144986564
N,N,2-trimethyl-5-sulfanylbenzamide
CID 107021651
ethane;1,2,4-trimethyl-5-prop-1-en-2-ylbenzene
CID 163218853
ethene;1-methyl-2-prop-1-en-2-ylbenzene
CID 142947701
N,2-dimethyl-N-prop-2-enyl-5-sulfanylbenzamide
CID 107033475
4-methyl-3-(2-methylprop-1-enyl)benzenethiol
CID 142833135
N-(2-hydroxyethyl)-N,2-dimethyl-5-sulfanylbenzamide
CID 107023651
N-(2-ethoxyethyl)-2-methyl-5-sulfanylbenzamide
CID 107023284
N-(2-methoxyethyl)-2-methyl-5-sulfanylbenzamide
CID 107019480
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-5-sulfanylphenyl)methanone
CID 107030038
ethane;1-(4-methyl-3-prop-1-en-2-ylphenyl)piperazine
CID 155722084

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-prop-1-en-2-ylbenzenethiol?
The IUPAC name of 4-methyl-3-prop-1-en-2-ylbenzenethiol (CID 142019930) is 4-methyl-3-prop-1-en-2-ylbenzenethiol.
What is the SMILES notation for 4-methyl-3-prop-1-en-2-ylbenzenethiol?
The canonical SMILES for 4-methyl-3-prop-1-en-2-ylbenzenethiol is C=C(C)c1cc(S)ccc1C.
What is the InChIKey of 4-methyl-3-prop-1-en-2-ylbenzenethiol?
The InChIKey is PZDMAVHZIFQXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12S/c1-7(2)10-6-9(11)5-4-8(10)3/h4-6,11H,1H2,2-3H3.
What are the key properties of 4-methyl-3-prop-1-en-2-ylbenzenethiol?
4-methyl-3-prop-1-en-2-ylbenzenethiol has a molecular weight of 164.27 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-prop-1-en-2-ylbenzenethiol is sourced from PubChem (CID 142019930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).