(3-benzylphenoxy)methanedithioic acid

C14H12OS2 — CID 87382008

IUPAC(3-benzylphenoxy)methanedithioic acid
SMILESS=C(S)Oc1cccc(Cc2ccccc2)c1
InChIInChI=1S/C14H12OS2/c16-14(17)15-13-8-4-7-12(10-13)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,16,17)
InChIKeyYSKLMIRGVFNBMO-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.87
Rot. Bonds3

About (3-benzylphenoxy)methanedithioic acid

(3-benzylphenoxy)methanedithioic acid (PubChem CID 87382008) has the molecular formula C14H12OS2 and a molecular weight of 260.38 g/mol. Its IUPAC name is (3-benzylphenoxy)methanedithioic acid.

Molecular Properties

Compound Name(3-benzylphenoxy)methanedithioic acid
PubChem CID87382008
Molecular FormulaC14H12OS2
Molecular Weight260.38 g/mol
Exact Mass260.03
IUPAC Name(3-benzylphenoxy)methanedithioic acid
SMILESS=C(S)Oc1cccc(Cc2ccccc2)c1
InChIInChI=1S/C14H12OS2/c16-14(17)15-13-8-4-7-12(10-13)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,16,17)
InChIKeyYSKLMIRGVFNBMO-UHFFFAOYSA-N
XLogP3.87
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(fluoromethoxy)benzene
CID 173286107
O-[3-[2-(3-carbamothioyloxyphenyl)ethyl]phenyl] carbamothioate;hydrobromide
CID 10201796
1,3,5-tris[[3-[(3-benzylphenyl)methyl]phenyl]methyl]benzene
CID 100946405
2-(3-benzylphenoxy)acetohydrazide
CID 154999713
(2S)-1-(3-benzylphenoxy)propan-2-ol
CID 121250409
4-[[3-[3-[(4-hydroxyphenyl)methyl]phenoxy]phenyl]methyl]phenol
CID 101277634
phenyl(113C)methylbenzene
CID 11194569
(6-benzylnaphthalen-2-yl) acetate
CID 132602814
2-(3-phenoxyphenyl)ethanethioamide
CID 54208261
2-[(3-benzylphenyl)methyl]naphthalene
CID 157208363
dideuterio-(3-phenoxyphenyl)methanol
CID 12604006
[3-[(2-carboxyoxyphenyl)methyl]phenyl] phenyl carbonate
CID 175006580

Frequently Asked Questions

What is the IUPAC name of (3-benzylphenoxy)methanedithioic acid?
The IUPAC name of (3-benzylphenoxy)methanedithioic acid (CID 87382008) is (3-benzylphenoxy)methanedithioic acid.
What is the SMILES notation for (3-benzylphenoxy)methanedithioic acid?
The canonical SMILES for (3-benzylphenoxy)methanedithioic acid is S=C(S)Oc1cccc(Cc2ccccc2)c1.
What is the InChIKey of (3-benzylphenoxy)methanedithioic acid?
The InChIKey is YSKLMIRGVFNBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12OS2/c16-14(17)15-13-8-4-7-12(10-13)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,16,17).
What are the key properties of (3-benzylphenoxy)methanedithioic acid?
(3-benzylphenoxy)methanedithioic acid has a molecular weight of 260.38 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzylphenoxy)methanedithioic acid is sourced from PubChem (CID 87382008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).