O-ethyl (3-benzylphenyl)sulfanylmethanethioate

C16H16OS2 — CID 87528123

IUPACO-ethyl (3-benzylphenyl)sulfanylmethanethioate
SMILESCCOC(=S)Sc1cccc(Cc2ccccc2)c1
InChIInChI=1S/C16H16OS2/c1-2-17-16(18)19-15-10-6-9-14(12-15)11-13-7-4-3-5-8-13/h3-10,12H,2,11H2,1H3
InChIKeyBINVUKVANSWDKN-UHFFFAOYSA-N
MW288.44 g/mol
LogP4.69
Rot. Bonds4

About O-ethyl (3-benzylphenyl)sulfanylmethanethioate

O-ethyl (3-benzylphenyl)sulfanylmethanethioate (PubChem CID 87528123) has the molecular formula C16H16OS2 and a molecular weight of 288.44 g/mol. Its IUPAC name is O-ethyl (3-benzylphenyl)sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl (3-benzylphenyl)sulfanylmethanethioate
PubChem CID87528123
Molecular FormulaC16H16OS2
Molecular Weight288.44 g/mol
Exact Mass288.06
IUPAC NameO-ethyl (3-benzylphenyl)sulfanylmethanethioate
SMILESCCOC(=S)Sc1cccc(Cc2ccccc2)c1
InChIInChI=1S/C16H16OS2/c1-2-17-16(18)19-15-10-6-9-14(12-15)11-13-7-4-3-5-8-13/h3-10,12H,2,11H2,1H3
InChIKeyBINVUKVANSWDKN-UHFFFAOYSA-N
XLogP4.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.69
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

O-ethyl (3-methoxyphenyl)sulfanylmethanethioate
CID 86037588
1-benzyl-3-methylsulfanylbenzene
CID 54461240
1-benzyl-3-(3-benzylphenyl)sulfanylbenzene
CID 141375916
O-ethyl (4-methylphenyl)sulfanylmethanethioate
CID 15256931
O-ethyl (3,4,5-trichlorophenyl)sulfanylmethanethioate
CID 134176674
O-ethyl [3-(aminomethyl)-4-fluorophenyl]sulfanylmethanethioate
CID 174536699
benzylbenzene;ethoxyethane
CID 69148831
1,3,5-tris[[3-[(3-benzylphenyl)methyl]phenyl]methyl]benzene
CID 100946405
ethoxy(phenylmethoxy)methanethione
CID 87556980
O-ethyl tritylsulfanylmethanethioate
CID 14898269
ethyl N-[(4-benzylphenyl)carbamothioyl]-N-ethoxycarbonylcarbamate
CID 139993914
(3-benzylphenoxy)methanedithioic acid
CID 87382008

Frequently Asked Questions

What is the IUPAC name of O-ethyl (3-benzylphenyl)sulfanylmethanethioate?
The IUPAC name of O-ethyl (3-benzylphenyl)sulfanylmethanethioate (CID 87528123) is O-ethyl (3-benzylphenyl)sulfanylmethanethioate.
What is the SMILES notation for O-ethyl (3-benzylphenyl)sulfanylmethanethioate?
The canonical SMILES for O-ethyl (3-benzylphenyl)sulfanylmethanethioate is CCOC(=S)Sc1cccc(Cc2ccccc2)c1.
What is the InChIKey of O-ethyl (3-benzylphenyl)sulfanylmethanethioate?
The InChIKey is BINVUKVANSWDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16OS2/c1-2-17-16(18)19-15-10-6-9-14(12-15)11-13-7-4-3-5-8-13/h3-10,12H,2,11H2,1H3.
What are the key properties of O-ethyl (3-benzylphenyl)sulfanylmethanethioate?
O-ethyl (3-benzylphenyl)sulfanylmethanethioate has a molecular weight of 288.44 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl (3-benzylphenyl)sulfanylmethanethioate is sourced from PubChem (CID 87528123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).