benzyl benzenecarbodithioate

C14H12S2 — CID 11459208

IUPACbenzyl benzenecarbodithioate
SMILESS=C(SCc1ccccc1)c1ccccc1
InChIInChI=1S/C14H12S2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
InChIKeyZCKPFAYILJKXAT-UHFFFAOYSA-N
MW244.38 g/mol
LogP4.30
Rot. Bonds3

About benzyl benzenecarbodithioate

benzyl benzenecarbodithioate (PubChem CID 11459208) has the molecular formula C14H12S2 and a molecular weight of 244.38 g/mol. Its IUPAC name is benzyl benzenecarbodithioate.

Molecular Properties

Compound Namebenzyl benzenecarbodithioate
PubChem CID11459208
Molecular FormulaC14H12S2
Molecular Weight244.38 g/mol
Exact Mass244.04
IUPAC Namebenzyl benzenecarbodithioate
SMILESS=C(SCc1ccccc1)c1ccccc1
InChIInChI=1S/C14H12S2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
InChIKeyZCKPFAYILJKXAT-UHFFFAOYSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Dibenzyl Disulfide
CID 9012
Benzyl Thiocyanate
CID 18170
Dibenzyl sulfide
CID 10867
Benzyl sulfoxide
CID 12116
Benzyl methyl disulfide
CID 12779
Benzyl methyl sulfide
CID 13016
Trisulfide, bis(phenylmethyl)
CID 122842
Petivericin
CID 10244468
Dibenzyl sulfone
CID 69282
Fluorapacin
CID 11638228
2-Phenyl-1,3-dithiane
CID 21547
Benzyl phenyl sulfide
CID 13255

Frequently Asked Questions

What is the IUPAC name of benzyl benzenecarbodithioate?
The IUPAC name of benzyl benzenecarbodithioate (CID 11459208) is benzyl benzenecarbodithioate.
What is the SMILES notation for benzyl benzenecarbodithioate?
The canonical SMILES for benzyl benzenecarbodithioate is S=C(SCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl benzenecarbodithioate?
The InChIKey is ZCKPFAYILJKXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12S2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2.
What are the key properties of benzyl benzenecarbodithioate?
benzyl benzenecarbodithioate has a molecular weight of 244.38 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl benzenecarbodithioate is sourced from PubChem (CID 11459208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).