4-methylbenzenecarbothioic S-acid;phenylsulfanylbenzene

C20H18OS2 — CID 172694904

IUPAC4-methylbenzenecarbothioic S-acid;phenylsulfanylbenzene
SMILESCc1ccc(C(=O)S)cc1.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C12H10S.C8H8OS/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-6-2-4-7(5-3-6)8(9)10/h1-10H;2-5H,1H3,(H,9,10)
InChIKeyCEODFIORHWCFQV-UHFFFAOYSA-N
MW338.50 g/mol
LogP5.90
Rot. Bonds3

About 4-methylbenzenecarbothioic S-acid;phenylsulfanylbenzene

4-methylbenzenecarbothioic S-acid;phenylsulfanylbenzene (PubChem CID 172694904) has the molecular formula C20H18OS2 and a molecular weight of 338.50 g/mol. Its IUPAC name is 4-methylbenzenecarbothioic S-acid;phenylsulfanylbenzene.

Molecular Properties

Compound Name4-methylbenzenecarbothioic S-acid;phenylsulfanylbenzene
PubChem CID172694904
Molecular FormulaC20H18OS2
Molecular Weight338.50 g/mol
Exact Mass338.08
IUPAC Name4-methylbenzenecarbothioic S-acid;phenylsulfanylbenzene
SMILESCc1ccc(C(=O)S)cc1.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C12H10S.C8H8OS/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-6-2-4-7(5-3-6)8(9)10/h1-10H;2-5H,1H3,(H,9,10)
InChIKeyCEODFIORHWCFQV-UHFFFAOYSA-N
XLogP5.90
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.50
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 87087528
CID 87087528
bis(diphenylmethanone);phenylsulfanylbenzene
CID 159073316
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
benzoic acid;4-methylbenzoic acid
CID 71272637
2-oxo-2-(4-phenylsulfanylphenyl)acetic acid
CID 59163537
phenylsulfanylbenzene;urea
CID 161199097
ethyl 4-phenylsulfanylbenzoate
CID 15573904
(2-methyl-4-phenylsulfanylphenyl)-phenylmethanone
CID 141421522
methyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate
CID 59163554
[2-[2-[4-(4-methylphenyl)sulfanylphenyl]phenyl]phenyl]-phenylmethanone
CID 175304883
(E)-1-(4-methylphenyl)-3-methylsulfanyl-3-phenylsulfanylprop-2-en-1-one
CID 122386644
methyl 3-(4-methylphenyl)sulfanylbenzoate
CID 154293212

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenecarbothioic S-acid;phenylsulfanylbenzene?
The IUPAC name of 4-methylbenzenecarbothioic S-acid;phenylsulfanylbenzene (CID 172694904) is 4-methylbenzenecarbothioic S-acid;phenylsulfanylbenzene.
What is the SMILES notation for 4-methylbenzenecarbothioic S-acid;phenylsulfanylbenzene?
The canonical SMILES for 4-methylbenzenecarbothioic S-acid;phenylsulfanylbenzene is Cc1ccc(C(=O)S)cc1.c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 4-methylbenzenecarbothioic S-acid;phenylsulfanylbenzene?
The InChIKey is CEODFIORHWCFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10S.C8H8OS/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-6-2-4-7(5-3-6)8(9)10/h1-10H;2-5H,1H3,(H,9,10).
What are the key properties of 4-methylbenzenecarbothioic S-acid;phenylsulfanylbenzene?
4-methylbenzenecarbothioic S-acid;phenylsulfanylbenzene has a molecular weight of 338.50 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenecarbothioic S-acid;phenylsulfanylbenzene is sourced from PubChem (CID 172694904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).