2-(3-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enoic acid

C12H11ClO3S2 — CID 170873580

IUPAC2-(3-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enoic acid
SMILESCSC(SC)=C(C(=O)O)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H11ClO3S2/c1-17-12(18-2)9(11(15)16)10(14)7-4-3-5-8(13)6-7/h3-6H,1-2H3,(H,15,16)
InChIKeyRUMUCYPXRHDVTD-UHFFFAOYSA-N
MW302.80 g/mol
LogP3.54
Rot. Bonds5

About 2-(3-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enoic acid

2-(3-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enoic acid (PubChem CID 170873580) has the molecular formula C12H11ClO3S2 and a molecular weight of 302.80 g/mol. Its IUPAC name is 2-(3-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(3-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enoic acid
PubChem CID170873580
Molecular FormulaC12H11ClO3S2
Molecular Weight302.80 g/mol
Exact Mass301.98
IUPAC Name2-(3-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enoic acid
SMILESCSC(SC)=C(C(=O)O)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H11ClO3S2/c1-17-12(18-2)9(11(15)16)10(14)7-4-3-5-8(13)6-7/h3-6H,1-2H3,(H,15,16)
InChIKeyRUMUCYPXRHDVTD-UHFFFAOYSA-N
XLogP3.54
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
2-chloro-1-(3-chlorophenyl)prop-2-en-1-one
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CID 162034638
1-(2-acetylphenyl)-2-(3-chlorophenyl)ethane-1,2-dione
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S-chloro 3-chlorobenzenecarbothioate
CID 13107760
1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)ethane-1,2-dione
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diethyl 2-[(3-chlorophenyl)-phenylmethylidene]propanedioate
CID 11462500
3-chloro-N-(4-methylphenyl)benzamide
CID 722375
3-(3-chlorophenyl)sulfanylbenzoic acid
CID 15727819
acetic acid;1,3-dichlorobenzene;hydrate
CID 118105432
1-(3-chlorophenyl)-2-(4-methylsulfanylphenoxy)propan-1-one
CID 63649694
2-(benzenesulfonylmethyl)-1-(3-chlorophenyl)prop-2-en-1-one
CID 162497688

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enoic acid?
The IUPAC name of 2-(3-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enoic acid (CID 170873580) is 2-(3-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enoic acid.
What is the SMILES notation for 2-(3-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enoic acid?
The canonical SMILES for 2-(3-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enoic acid is CSC(SC)=C(C(=O)O)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enoic acid?
The InChIKey is RUMUCYPXRHDVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO3S2/c1-17-12(18-2)9(11(15)16)10(14)7-4-3-5-8(13)6-7/h3-6H,1-2H3,(H,15,16).
What are the key properties of 2-(3-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enoic acid?
2-(3-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enoic acid has a molecular weight of 302.80 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enoic acid is sourced from PubChem (CID 170873580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).