3-(2,3,5-trichlorophenyl)prop-2-ene-1-thiol

C9H7Cl3S — CID 169454946

IUPAC3-(2,3,5-trichlorophenyl)prop-2-ene-1-thiol
SMILESSCC=Cc1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C9H7Cl3S/c10-7-4-6(2-1-3-13)9(12)8(11)5-7/h1-2,4-5,13H,3H2
InChIKeyZIJMHHUINCGFKE-UHFFFAOYSA-N
MW253.58 g/mol
LogP4.59
Rot. Bonds2

About 3-(2,3,5-trichlorophenyl)prop-2-ene-1-thiol

3-(2,3,5-trichlorophenyl)prop-2-ene-1-thiol (PubChem CID 169454946) has the molecular formula C9H7Cl3S and a molecular weight of 253.58 g/mol. Its IUPAC name is 3-(2,3,5-trichlorophenyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(2,3,5-trichlorophenyl)prop-2-ene-1-thiol
PubChem CID169454946
Molecular FormulaC9H7Cl3S
Molecular Weight253.58 g/mol
Exact Mass251.93
IUPAC Name3-(2,3,5-trichlorophenyl)prop-2-ene-1-thiol
SMILESSCC=Cc1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C9H7Cl3S/c10-7-4-6(2-1-3-13)9(12)8(11)5-7/h1-2,4-5,13H,3H2
InChIKeyZIJMHHUINCGFKE-UHFFFAOYSA-N
XLogP4.59
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.58
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(5-chloro-2-methylphenyl)prop-2-ene-1-thiol
CID 169454656
1,2,5-trichloro-3-prop-1-enylbenzene
CID 173058657
N-[4-(2,3,5-trichlorophenyl)but-3-enyl]acetamide
CID 170488463
3-(5-amino-2-chlorophenyl)prop-2-ene-1-thiol
CID 169454822
3-(4-chloro-2,6-dimethylphenyl)prop-2-ene-1-thiol
CID 169454962
3-(3-chloro-5-fluorophenyl)prop-2-ene-1-thiol
CID 169454710
5-chloro-2-(3-sulfanylprop-1-enyl)benzonitrile
CID 169455166
2-chloro-6-(3-sulfanylprop-1-enyl)phenol
CID 169456432
3-(2-chloro-3-methylphenyl)prop-2-ene-1-thiol
CID 169454665
3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol
CID 169455788
3-(2-chlorothiophen-3-yl)prop-2-ene-1-thiol
CID 169454531
3-(4-amino-6-chloro-3-pyridinyl)prop-2-ene-1-thiol
CID 169454768

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,5-trichlorophenyl)prop-2-ene-1-thiol?
The IUPAC name of 3-(2,3,5-trichlorophenyl)prop-2-ene-1-thiol (CID 169454946) is 3-(2,3,5-trichlorophenyl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(2,3,5-trichlorophenyl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(2,3,5-trichlorophenyl)prop-2-ene-1-thiol is SCC=Cc1cc(Cl)cc(Cl)c1Cl.
What is the InChIKey of 3-(2,3,5-trichlorophenyl)prop-2-ene-1-thiol?
The InChIKey is ZIJMHHUINCGFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl3S/c10-7-4-6(2-1-3-13)9(12)8(11)5-7/h1-2,4-5,13H,3H2.
What are the key properties of 3-(2,3,5-trichlorophenyl)prop-2-ene-1-thiol?
3-(2,3,5-trichlorophenyl)prop-2-ene-1-thiol has a molecular weight of 253.58 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,5-trichlorophenyl)prop-2-ene-1-thiol is sourced from PubChem (CID 169454946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).