[2,3,4-tris(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate

C38H30S8 — CID 54560307

IUPAC[2,3,4-tris(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate
SMILESS=C(SCc1ccc(CSC(=S)c2ccccc2)c(CSC(=S)c2ccccc2)c1CSC(=S)c1ccccc1)c1ccccc1
InChIInChI=1S/C38H30S8/c39-35(27-13-5-1-6-14-27)43-23-31-21-22-32(24-44-36(40)28-15-7-2-8-16-28)34(26-46-38(42)30-19-11-4-12-20-30)33(31)25-45-37(41)29-17-9-3-10-18-29/h1-22H,23-26H2
InChIKeyZQBSNYXBXMADTQ-UHFFFAOYSA-N
MW743.19 g/mol
LogP12.12
Rot. Bonds12

About [2,3,4-tris(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate

[2,3,4-tris(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate (PubChem CID 54560307) has the molecular formula C38H30S8 and a molecular weight of 743.19 g/mol. Its IUPAC name is [2,3,4-tris(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate.

Molecular Properties

Compound Name[2,3,4-tris(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate
PubChem CID54560307
Molecular FormulaC38H30S8
Molecular Weight743.19 g/mol
Exact Mass742.01
IUPAC Name[2,3,4-tris(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate
SMILESS=C(SCc1ccc(CSC(=S)c2ccccc2)c(CSC(=S)c2ccccc2)c1CSC(=S)c1ccccc1)c1ccccc1
InChIInChI=1S/C38H30S8/c39-35(27-13-5-1-6-14-27)43-23-31-21-22-32(24-44-36(40)28-15-7-2-8-16-28)34(26-46-38(42)30-19-11-4-12-20-30)33(31)25-45-37(41)29-17-9-3-10-18-29/h1-22H,23-26H2
InChIKeyZQBSNYXBXMADTQ-UHFFFAOYSA-N
XLogP12.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.19
LogP ≤ 512.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

ethyl benzenecarbodithioate
CID 578579
(4-bromophenyl)methyl benzenecarbodithioate
CID 101118785
2-phenylethyl benzenecarbodithioate
CID 23390622
(4-cyanophenyl)methyl benzenecarbodithioate
CID 101118786
butyl benzenecarbodithioate
CID 578502
benzenecarbonothioylsulfanylmethyl(triphenyl)phosphanium iodide
CID 86048433
2-cyanoethyl benzenecarbodithioate
CID 87380012
[(Z)-2-chlorobut-2-enyl] benzenecarbodithioate
CID 146314677
oxiran-2-ylmethyl benzenecarbodithioate
CID 155725175
(4-acetyl-3,5-dimethylphenyl)methyl benzenecarbodithioate
CID 155346739
[4-(2-trimethoxysilylethyl)phenyl]methyl benzenecarbodithioate
CID 59524532
3-cyanopropyl benzenecarbodithioate
CID 87563220

Frequently Asked Questions

What is the IUPAC name of [2,3,4-tris(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate?
The IUPAC name of [2,3,4-tris(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate (CID 54560307) is [2,3,4-tris(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate.
What is the SMILES notation for [2,3,4-tris(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate?
The canonical SMILES for [2,3,4-tris(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate is S=C(SCc1ccc(CSC(=S)c2ccccc2)c(CSC(=S)c2ccccc2)c1CSC(=S)c1ccccc1)c1ccccc1.
What is the InChIKey of [2,3,4-tris(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate?
The InChIKey is ZQBSNYXBXMADTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30S8/c39-35(27-13-5-1-6-14-27)43-23-31-21-22-32(24-44-36(40)28-15-7-2-8-16-28)34(26-46-38(42)30-19-11-4-12-20-30)33(31)25-45-37(41)29-17-9-3-10-18-29/h1-22H,23-26H2.
What are the key properties of [2,3,4-tris(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate?
[2,3,4-tris(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate has a molecular weight of 743.19 g/mol, XLogP of 12.12, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4-tris(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate is sourced from PubChem (CID 54560307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).