(Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid

C9H5Cl3O2S — CID 85470635

IUPAC(Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid
SMILESO=C(O)/C(S)=C/c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C9H5Cl3O2S/c10-5-1-2-6(11)8(12)4(5)3-7(15)9(13)14/h1-3,15H,(H,13,14)/b7-3-
InChIKeyZCOCHUAGSBNGCP-CLTKARDFSA-N
MW283.56 g/mol
LogP4.00
Rot. Bonds2

About (Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid

(Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid (PubChem CID 85470635) has the molecular formula C9H5Cl3O2S and a molecular weight of 283.56 g/mol. Its IUPAC name is (Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid
PubChem CID85470635
Molecular FormulaC9H5Cl3O2S
Molecular Weight283.56 g/mol
Exact Mass281.91
IUPAC Name(Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid
SMILESO=C(O)/C(S)=C/c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C9H5Cl3O2S/c10-5-1-2-6(11)8(12)4(5)3-7(15)9(13)14/h1-3,15H,(H,13,14)/b7-3-
InChIKeyZCOCHUAGSBNGCP-CLTKARDFSA-N
XLogP4.00
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.56
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3,4-Dichlorocinnamic acid
CID 688027
2,6-Dichlorocinnamic acid
CID 731762
(Z)-3-(2,6-Dichlorophenyl)-2-mercaptoacrylic acid
CID 86725075
(Z)-3-(2-chlorophenyl)-2-sulfanylprop-2-enoic acid
CID 708632
(Z)-3-(2,3-dichlorophenyl)-2-sulfanylprop-2-enoic acid
CID 13162406
(Z)-3-(2,5-dichlorophenyl)-2-sulfanylprop-2-enoic acid
CID 145960365
3-Chloro-alpha-mercaptocinnamic acid
CID 6177639
trans-2,3-Dichlorocinnamic acid
CID 2063720
(2E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
3-(3,4-Dichlorophenyl)prop-2-enoic acid
CID 14548
3-(3,5-Dichlorophenyl)acrylic acid
CID 6442148
(2e)-3-(2,6-Dichlorophenyl)acrylic acid
CID 95321

Frequently Asked Questions

What is the IUPAC name of (Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid (CID 85470635) is (Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid is O=C(O)/C(S)=C/c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of (Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid?
The InChIKey is ZCOCHUAGSBNGCP-CLTKARDFSA-N. The full InChI is InChI=1S/C9H5Cl3O2S/c10-5-1-2-6(11)8(12)4(5)3-7(15)9(13)14/h1-3,15H,(H,13,14)/b7-3-.
What are the key properties of (Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid?
(Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid has a molecular weight of 283.56 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid is sourced from PubChem (CID 85470635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).