3-ethenyl-5-methylbenzenethiol

C9H10S — CID 142152699

IUPAC3-ethenyl-5-methylbenzenethiol
SMILESC=Cc1cc(C)cc(S)c1
InChIInChI=1S/C9H10S/c1-3-8-4-7(2)5-9(10)6-8/h3-6,10H,1H2,2H3
InChIKeyLVLNNUWBXXNKFZ-UHFFFAOYSA-N
MW150.25 g/mol
LogP2.93
Rot. Bonds1

About 3-ethenyl-5-methylbenzenethiol

3-ethenyl-5-methylbenzenethiol (PubChem CID 142152699) has the molecular formula C9H10S and a molecular weight of 150.25 g/mol. Its IUPAC name is 3-ethenyl-5-methylbenzenethiol.

Molecular Properties

Compound Name3-ethenyl-5-methylbenzenethiol
PubChem CID142152699
Molecular FormulaC9H10S
Molecular Weight150.25 g/mol
Exact Mass150.05
IUPAC Name3-ethenyl-5-methylbenzenethiol
SMILESC=Cc1cc(C)cc(S)c1
InChIInChI=1S/C9H10S/c1-3-8-4-7(2)5-9(10)6-8/h3-6,10H,1H2,2H3
InChIKeyLVLNNUWBXXNKFZ-UHFFFAOYSA-N
XLogP2.93
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.25
LogP ≤ 52.93
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;3-ethenyl-5-methylbenzenethiol
CID 142152698
1,3-bis(ethenyl)-5-methylbenzene;1-ethenyl-4-methylbenzene
CID 158777597
5-ethenyl-2-methylbenzene-1,3-dithiol
CID 142177882
potassium 3,5-dimethylbenzenethiol
CID 19605466
1-ethenyl-3-methyl-5-(4-methylphenyl)benzene
CID 167311921
5-ethenyl-2-methylborinine-3-thiol
CID 143264461
1-(bromomethyl)-3-ethenyl-5-methylbenzene
CID 90007705
1,3,5-tris(ethenyl)benzene
CID 10219562
1-ethenyl-3-methylbenzene
CID 7529
ethane;3-ethenyl-N-ethyl-5-methylaniline;molecular hydrogen
CID 142172173
3-(3-ethenyl-5-methylphenyl)thiophene
CID 172650410
2-ethenyl-1,3,5-trimethylbenzene
CID 158735169

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-5-methylbenzenethiol?
The IUPAC name of 3-ethenyl-5-methylbenzenethiol (CID 142152699) is 3-ethenyl-5-methylbenzenethiol.
What is the SMILES notation for 3-ethenyl-5-methylbenzenethiol?
The canonical SMILES for 3-ethenyl-5-methylbenzenethiol is C=Cc1cc(C)cc(S)c1.
What is the InChIKey of 3-ethenyl-5-methylbenzenethiol?
The InChIKey is LVLNNUWBXXNKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10S/c1-3-8-4-7(2)5-9(10)6-8/h3-6,10H,1H2,2H3.
What are the key properties of 3-ethenyl-5-methylbenzenethiol?
3-ethenyl-5-methylbenzenethiol has a molecular weight of 150.25 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-5-methylbenzenethiol is sourced from PubChem (CID 142152699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).