benzenecarbothioic S-acid;2-bromobenzenecarbothioic S-acid

C14H11BrO2S2 — CID 87850676

IUPACbenzenecarbothioic S-acid;2-bromobenzenecarbothioic S-acid
SMILESO=C(S)c1ccccc1.O=C(S)c1ccccc1Br
InChIInChI=1S/C7H5BrOS.C7H6OS/c8-6-4-2-1-3-5(6)7(9)10;8-7(9)6-4-2-1-3-5-6/h1-4H,(H,9,10);1-5H,(H,8,9)
InChIKeyMZPGXCCNHULOLB-UHFFFAOYSA-N
MW355.28 g/mol
LogP4.28
Rot. Bonds2

About benzenecarbothioic S-acid;2-bromobenzenecarbothioic S-acid

benzenecarbothioic S-acid;2-bromobenzenecarbothioic S-acid (PubChem CID 87850676) has the molecular formula C14H11BrO2S2 and a molecular weight of 355.28 g/mol. Its IUPAC name is benzenecarbothioic S-acid;2-bromobenzenecarbothioic S-acid.

Molecular Properties

Compound Namebenzenecarbothioic S-acid;2-bromobenzenecarbothioic S-acid
PubChem CID87850676
Molecular FormulaC14H11BrO2S2
Molecular Weight355.28 g/mol
Exact Mass353.94
IUPAC Namebenzenecarbothioic S-acid;2-bromobenzenecarbothioic S-acid
SMILESO=C(S)c1ccccc1.O=C(S)c1ccccc1Br
InChIInChI=1S/C7H5BrOS.C7H6OS/c8-6-4-2-1-3-5(6)7(9)10;8-7(9)6-4-2-1-3-5-6/h1-4H,(H,9,10);1-5H,(H,8,9)
InChIKeyMZPGXCCNHULOLB-UHFFFAOYSA-N
XLogP4.28
TPSA34.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzenecarbothioic S-acid;2-bromobenzenecarbothioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 87087528
CID 87087528
2-(2-bromophenyl)-2-oxoacetic acid
CID 4241115
bis[4-(2-bromobenzoyl)phenyl]methanone
CID 22494547
Se-(2-bromobenzoyl)selanyl 2-bromobenzenecarboselenoate
CID 14715010
benzenecarbothioic S-acid;2-(2,4,4-trimethylpentan-2-yl)benzenecarbothioic S-acid
CID 146309199
N'-[1-(2-bromophenyl)ethenyl]benzohydrazide
CID 2351557
2-bromo-1-(2-bromophenyl)ethanone
CID 2737522
2-bromobenzamide;hydrochloride
CID 68911907
S-(2-bromobenzoyl)sulfanyl 2-bromobenzenecarbothioate
CID 10071435
1-bromo-2-[(Z)-2-bromo-1,2-diphenylethenyl]benzene
CID 138971079
2-bromo-N-pyridin-1-ium-1-ylbenzamide
CID 125475373
2-hydroxybenzenecarbothioic S-acid;manganese
CID 88742356

Frequently Asked Questions

What is the IUPAC name of benzenecarbothioic S-acid;2-bromobenzenecarbothioic S-acid?
The IUPAC name of benzenecarbothioic S-acid;2-bromobenzenecarbothioic S-acid (CID 87850676) is benzenecarbothioic S-acid;2-bromobenzenecarbothioic S-acid.
What is the SMILES notation for benzenecarbothioic S-acid;2-bromobenzenecarbothioic S-acid?
The canonical SMILES for benzenecarbothioic S-acid;2-bromobenzenecarbothioic S-acid is O=C(S)c1ccccc1.O=C(S)c1ccccc1Br.
What is the InChIKey of benzenecarbothioic S-acid;2-bromobenzenecarbothioic S-acid?
The InChIKey is MZPGXCCNHULOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrOS.C7H6OS/c8-6-4-2-1-3-5(6)7(9)10;8-7(9)6-4-2-1-3-5-6/h1-4H,(H,9,10);1-5H,(H,8,9).
What are the key properties of benzenecarbothioic S-acid;2-bromobenzenecarbothioic S-acid?
benzenecarbothioic S-acid;2-bromobenzenecarbothioic S-acid has a molecular weight of 355.28 g/mol, XLogP of 4.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarbothioic S-acid;2-bromobenzenecarbothioic S-acid is sourced from PubChem (CID 87850676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).