3-benzyl-2-prop-1-en-2-ylbenzenethiol

C16H16S — CID 142100981

IUPAC3-benzyl-2-prop-1-en-2-ylbenzenethiol
SMILESC=C(C)c1c(S)cccc1Cc1ccccc1
InChIInChI=1S/C16H16S/c1-12(2)16-14(9-6-10-15(16)17)11-13-7-4-3-5-8-13/h3-10,17H,1,11H2,2H3
InChIKeyJSENRTDMNUYWPQ-UHFFFAOYSA-N
MW240.37 g/mol
LogP4.60
Rot. Bonds3

About 3-benzyl-2-prop-1-en-2-ylbenzenethiol

3-benzyl-2-prop-1-en-2-ylbenzenethiol (PubChem CID 142100981) has the molecular formula C16H16S and a molecular weight of 240.37 g/mol. Its IUPAC name is 3-benzyl-2-prop-1-en-2-ylbenzenethiol.

Molecular Properties

Compound Name3-benzyl-2-prop-1-en-2-ylbenzenethiol
PubChem CID142100981
Molecular FormulaC16H16S
Molecular Weight240.37 g/mol
Exact Mass240.10
IUPAC Name3-benzyl-2-prop-1-en-2-ylbenzenethiol
SMILESC=C(C)c1c(S)cccc1Cc1ccccc1
InChIInChI=1S/C16H16S/c1-12(2)16-14(9-6-10-15(16)17)11-13-7-4-3-5-8-13/h3-10,17H,1,11H2,2H3
InChIKeyJSENRTDMNUYWPQ-UHFFFAOYSA-N
XLogP4.60
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 54.60
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

1-benzyl-2-prop-1-en-2-ylbenzene
CID 12535340
2-benzylphenol;ethane
CID 91068983
1-benzyl-2-methylbenzene;hydrochloride
CID 139328614
1-benzyl-2-propan-2-ylbenzene
CID 13215617
acetic acid;2-benzylaniline
CID 174872932
(4-prop-1-en-2-ylcyclopenta-1,4-dien-1-yl)methylbenzene
CID 169061695
1-(2-benzylanilino)propan-2-ol
CID 60884761
lithium;2-benzylphenol;hydride
CID 174706000
3-benzyl-2-hydroxybenzaldehyde
CID 22263534
1-benzyl-2-ethenyl-3-methylbenzene
CID 140517304
sodium;3-benzyl-4-sulfanylphenol;hydride
CID 174668871
3-benzyl-2-tert-butylphenol
CID 154096643

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-prop-1-en-2-ylbenzenethiol?
The IUPAC name of 3-benzyl-2-prop-1-en-2-ylbenzenethiol (CID 142100981) is 3-benzyl-2-prop-1-en-2-ylbenzenethiol.
What is the SMILES notation for 3-benzyl-2-prop-1-en-2-ylbenzenethiol?
The canonical SMILES for 3-benzyl-2-prop-1-en-2-ylbenzenethiol is C=C(C)c1c(S)cccc1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-prop-1-en-2-ylbenzenethiol?
The InChIKey is JSENRTDMNUYWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16S/c1-12(2)16-14(9-6-10-15(16)17)11-13-7-4-3-5-8-13/h3-10,17H,1,11H2,2H3.
What are the key properties of 3-benzyl-2-prop-1-en-2-ylbenzenethiol?
3-benzyl-2-prop-1-en-2-ylbenzenethiol has a molecular weight of 240.37 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-prop-1-en-2-ylbenzenethiol is sourced from PubChem (CID 142100981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).