Benzenecarbothioic acid, S-(4-bromophenyl) ester

C13H9BrOS — CID 34164

IUPACS-(4-bromophenyl) benzenecarbothioate
SMILESC1=CC=C(C=C1)C(=O)SC2=CC=C(C=C2)Br
InChIInChI=1S/C13H9BrOS/c14-11-6-8-12(9-7-11)16-13(15)10-4-2-1-3-5-10/h1-9H
InChIKeySMAUCUNUIDJINO-UHFFFAOYSA-N
MW293.18 g/mol
LogP4.60
Rot. Bonds3

About Benzenecarbothioic acid, S-(4-bromophenyl) ester

Benzenecarbothioic acid, S-(4-bromophenyl) ester (PubChem CID 34164) has the molecular formula C13H9BrOS and a molecular weight of 293.18 g/mol. Its IUPAC name is S-(4-bromophenyl) benzenecarbothioate.

Molecular Properties

Compound NameBenzenecarbothioic acid, S-(4-bromophenyl) ester
PubChem CID34164
Molecular FormulaC13H9BrOS
Molecular Weight293.18 g/mol
Exact Mass291.96
IUPAC NameS-(4-bromophenyl) benzenecarbothioate
SMILESC1=CC=C(C=C1)C(=O)SC2=CC=C(C=C2)Br
InChIInChI=1S/C13H9BrOS/c14-11-6-8-12(9-7-11)16-13(15)10-4-2-1-3-5-10/h1-9H
InChIKeySMAUCUNUIDJINO-UHFFFAOYSA-N
XLogP4.60
TPSA42.40 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity230

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.18
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-(4-Methylphenyl) benzenecarbothioate
CID 25207
Benzenecarbothioic acid, S-phenyl ester
CID 97117
3-((4-Bromophenyl)sulfonyl)-1-(4-methylphenyl)-1-propanone
CID 3705881
(E)-1,3-bis(4-bromophenyl)-2-(2-bromophenyl)sulfanylprop-2-en-1-one
CID 24960742
(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2,4-difluorophenyl)prop-2-en-1-one
CID 24960744
(E)-1,3-bis(4-bromophenyl)-2-(4-bromophenyl)sulfanylprop-2-en-1-one
CID 24961111
(E)-1-(4-bromophenyl)-2-(4-bromophenylthio)-3-(4-Iodophenyl)-prop-2-en-1-one
CID 24961475
(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-fluorophenyl)prop-2-en-1-one
CID 24962558
trans-4'-Bromo-4-(methylthio)chalcone
CID 5379142
6-Bromo-2,3-dihydro-4H-1-benzothiopyran-4-one
CID 13953736
2-(4-Bromophenyl)sulfonyl-1-phenylethanone
CID 765822
4-(4-Bromophenylthio)-3-isopropylnaphthalene-1,2-dione
CID 44409675

Frequently Asked Questions

What is the IUPAC name of Benzenecarbothioic acid, S-(4-bromophenyl) ester?
The IUPAC name of Benzenecarbothioic acid, S-(4-bromophenyl) ester (CID 34164) is S-(4-bromophenyl) benzenecarbothioate.
What is the SMILES notation for Benzenecarbothioic acid, S-(4-bromophenyl) ester?
The canonical SMILES for Benzenecarbothioic acid, S-(4-bromophenyl) ester is C1=CC=C(C=C1)C(=O)SC2=CC=C(C=C2)Br.
What is the InChIKey of Benzenecarbothioic acid, S-(4-bromophenyl) ester?
The InChIKey is SMAUCUNUIDJINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrOS/c14-11-6-8-12(9-7-11)16-13(15)10-4-2-1-3-5-10/h1-9H.
What are the key properties of Benzenecarbothioic acid, S-(4-bromophenyl) ester?
Benzenecarbothioic acid, S-(4-bromophenyl) ester has a molecular weight of 293.18 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Benzenecarbothioic acid, S-(4-bromophenyl) ester is sourced from PubChem (CID 34164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).