3-(benzenecarbonothioylsulfanylmethyl)-5-formylbenzoic acid

C16H12O3S2 — CID 145333705

IUPAC3-(benzenecarbonothioylsulfanylmethyl)-5-formylbenzoic acid
SMILESO=Cc1cc(CSC(=S)c2ccccc2)cc(C(=O)O)c1
InChIInChI=1S/C16H12O3S2/c17-9-11-6-12(8-14(7-11)15(18)19)10-21-16(20)13-4-2-1-3-5-13/h1-9H,10H2,(H,18,19)
InChIKeyWHHUITYFIUPZGG-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.81
Rot. Bonds5

About 3-(benzenecarbonothioylsulfanylmethyl)-5-formylbenzoic acid

3-(benzenecarbonothioylsulfanylmethyl)-5-formylbenzoic acid (PubChem CID 145333705) has the molecular formula C16H12O3S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-(benzenecarbonothioylsulfanylmethyl)-5-formylbenzoic acid.

Molecular Properties

Compound Name3-(benzenecarbonothioylsulfanylmethyl)-5-formylbenzoic acid
PubChem CID145333705
Molecular FormulaC16H12O3S2
Molecular Weight316.40 g/mol
Exact Mass316.02
IUPAC Name3-(benzenecarbonothioylsulfanylmethyl)-5-formylbenzoic acid
SMILESO=Cc1cc(CSC(=S)c2ccccc2)cc(C(=O)O)c1
InChIInChI=1S/C16H12O3S2/c17-9-11-6-12(8-14(7-11)15(18)19)10-21-16(20)13-4-2-1-3-5-13/h1-9H,10H2,(H,18,19)
InChIKeyWHHUITYFIUPZGG-UHFFFAOYSA-N
XLogP3.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4-acetyl-3,5-dimethylphenyl)methyl benzenecarbodithioate
CID 155346739
(4-bromophenyl)methyl benzenecarbodithioate
CID 101118785
3-formylbenzoic acid;methanol
CID 142242456
(4-cyanophenyl)methyl benzenecarbodithioate
CID 101118786
5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid
CID 118439184
[2,3,4-tris(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate
CID 54560307
3-formyl-5-methylbenzoic acid
CID 19788173
2-phenylethyl benzenecarbodithioate
CID 23390622
benzoic acid;formamide
CID 23295678
ethyl benzenecarbodithioate
CID 578579
(3-amino-2,2-dimethyl-3-oxopropyl) benzenecarbodithioate
CID 87669715
[4-(2-trimethoxysilylethyl)phenyl]methyl benzenecarbodithioate
CID 59524532

Frequently Asked Questions

What is the IUPAC name of 3-(benzenecarbonothioylsulfanylmethyl)-5-formylbenzoic acid?
The IUPAC name of 3-(benzenecarbonothioylsulfanylmethyl)-5-formylbenzoic acid (CID 145333705) is 3-(benzenecarbonothioylsulfanylmethyl)-5-formylbenzoic acid.
What is the SMILES notation for 3-(benzenecarbonothioylsulfanylmethyl)-5-formylbenzoic acid?
The canonical SMILES for 3-(benzenecarbonothioylsulfanylmethyl)-5-formylbenzoic acid is O=Cc1cc(CSC(=S)c2ccccc2)cc(C(=O)O)c1.
What is the InChIKey of 3-(benzenecarbonothioylsulfanylmethyl)-5-formylbenzoic acid?
The InChIKey is WHHUITYFIUPZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3S2/c17-9-11-6-12(8-14(7-11)15(18)19)10-21-16(20)13-4-2-1-3-5-13/h1-9H,10H2,(H,18,19).
What are the key properties of 3-(benzenecarbonothioylsulfanylmethyl)-5-formylbenzoic acid?
3-(benzenecarbonothioylsulfanylmethyl)-5-formylbenzoic acid has a molecular weight of 316.40 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenecarbonothioylsulfanylmethyl)-5-formylbenzoic acid is sourced from PubChem (CID 145333705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).