benzylsulfanyl-(4-methylphenyl)sulfanylmethanethione

C15H14S3 — CID 11289291

IUPACbenzylsulfanyl-(4-methylphenyl)sulfanylmethanethione
SMILESCc1ccc(SC(=S)SCc2ccccc2)cc1
InChIInChI=1S/C15H14S3/c1-12-7-9-14(10-8-12)18-15(16)17-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyDRDKCOIJHIFQKG-UHFFFAOYSA-N
MW290.48 g/mol
LogP5.31
Rot. Bonds3

About benzylsulfanyl-(4-methylphenyl)sulfanylmethanethione

benzylsulfanyl-(4-methylphenyl)sulfanylmethanethione (PubChem CID 11289291) has the molecular formula C15H14S3 and a molecular weight of 290.48 g/mol. Its IUPAC name is benzylsulfanyl-(4-methylphenyl)sulfanylmethanethione.

Molecular Properties

Compound Namebenzylsulfanyl-(4-methylphenyl)sulfanylmethanethione
PubChem CID11289291
Molecular FormulaC15H14S3
Molecular Weight290.48 g/mol
Exact Mass290.03
IUPAC Namebenzylsulfanyl-(4-methylphenyl)sulfanylmethanethione
SMILESCc1ccc(SC(=S)SCc2ccccc2)cc1
InChIInChI=1S/C15H14S3/c1-12-7-9-14(10-8-12)18-15(16)17-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyDRDKCOIJHIFQKG-UHFFFAOYSA-N
XLogP5.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.48
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzylsulfanyl-4-methylbenzene
CID 10940369
(4-methylphenyl)sulfanyl-[(E)-2-phenylethenyl]sulfanylmethanethione
CID 10685805
4-benzylsulfanylcarbothioylsulfanylbutan-2-one
CID 102293756
(Z)-3-(4-methylphenyl)sulfanyl-4-phenylbut-2-enenitrile
CID 102321270
O-ethyl (4-methylphenyl)sulfanylmethanethioate
CID 15256931
benzyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate
CID 140521534
ethylbenzene;1-ethyl-4-methylbenzene;propane
CID 160625021
benzylsulfanylmethanedithioic acid;propanoic acid
CID 159530918
O-benzyl benzylsulfanylmethanethioate
CID 12651692
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
2-benzylsulfanyl-N'-[2-(4-methylphenyl)sulfanylacetyl]acetohydrazide
CID 9418190
1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-ol
CID 60722243

Frequently Asked Questions

What is the IUPAC name of benzylsulfanyl-(4-methylphenyl)sulfanylmethanethione?
The IUPAC name of benzylsulfanyl-(4-methylphenyl)sulfanylmethanethione (CID 11289291) is benzylsulfanyl-(4-methylphenyl)sulfanylmethanethione.
What is the SMILES notation for benzylsulfanyl-(4-methylphenyl)sulfanylmethanethione?
The canonical SMILES for benzylsulfanyl-(4-methylphenyl)sulfanylmethanethione is Cc1ccc(SC(=S)SCc2ccccc2)cc1.
What is the InChIKey of benzylsulfanyl-(4-methylphenyl)sulfanylmethanethione?
The InChIKey is DRDKCOIJHIFQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14S3/c1-12-7-9-14(10-8-12)18-15(16)17-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3.
What are the key properties of benzylsulfanyl-(4-methylphenyl)sulfanylmethanethione?
benzylsulfanyl-(4-methylphenyl)sulfanylmethanethione has a molecular weight of 290.48 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzylsulfanyl-(4-methylphenyl)sulfanylmethanethione is sourced from PubChem (CID 11289291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).