(4-cyanophenyl)methyl benzenecarbodithioate

C15H11NS2 — CID 101118786

IUPAC(4-cyanophenyl)methyl benzenecarbodithioate
SMILESN#Cc1ccc(CSC(=S)c2ccccc2)cc1
InChIInChI=1S/C15H11NS2/c16-10-12-6-8-13(9-7-12)11-18-15(17)14-4-2-1-3-5-14/h1-9H,11H2
InChIKeyDJCFOJCHNVZQIG-UHFFFAOYSA-N
MW269.39 g/mol
LogP4.17
Rot. Bonds3

About (4-cyanophenyl)methyl benzenecarbodithioate

(4-cyanophenyl)methyl benzenecarbodithioate (PubChem CID 101118786) has the molecular formula C15H11NS2 and a molecular weight of 269.39 g/mol. Its IUPAC name is (4-cyanophenyl)methyl benzenecarbodithioate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl benzenecarbodithioate
PubChem CID101118786
Molecular FormulaC15H11NS2
Molecular Weight269.39 g/mol
Exact Mass269.03
IUPAC Name(4-cyanophenyl)methyl benzenecarbodithioate
SMILESN#Cc1ccc(CSC(=S)c2ccccc2)cc1
InChIInChI=1S/C15H11NS2/c16-10-12-6-8-13(9-7-12)11-18-15(17)14-4-2-1-3-5-14/h1-9H,11H2
InChIKeyDJCFOJCHNVZQIG-UHFFFAOYSA-N
XLogP4.17
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(4-bromophenyl)methyl benzenecarbodithioate
CID 101118785
[4-(2-trimethoxysilylethyl)phenyl]methyl benzenecarbodithioate
CID 59524532
2-cyanoethyl benzenecarbodithioate
CID 87380012
(4-cyanophenyl)methyl N'-(2-phenylethyl)carbamimidothioate
CID 8775403
4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile
CID 11044672
[2,3,4-tris(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate
CID 54560307
3-cyanopropyl benzenecarbodithioate
CID 87563220
4-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 19931724
2-[(4-cyanophenyl)methylsulfanylcarbonylamino]benzoic acid
CID 155669391
2-phenylethyl benzenecarbodithioate
CID 23390622
N-[(4-cyanophenyl)methyl]-N,2-diphenylprop-2-enethioamide
CID 101039685
ethyl benzenecarbodithioate
CID 578579

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl benzenecarbodithioate?
The IUPAC name of (4-cyanophenyl)methyl benzenecarbodithioate (CID 101118786) is (4-cyanophenyl)methyl benzenecarbodithioate.
What is the SMILES notation for (4-cyanophenyl)methyl benzenecarbodithioate?
The canonical SMILES for (4-cyanophenyl)methyl benzenecarbodithioate is N#Cc1ccc(CSC(=S)c2ccccc2)cc1.
What is the InChIKey of (4-cyanophenyl)methyl benzenecarbodithioate?
The InChIKey is DJCFOJCHNVZQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NS2/c16-10-12-6-8-13(9-7-12)11-18-15(17)14-4-2-1-3-5-14/h1-9H,11H2.
What are the key properties of (4-cyanophenyl)methyl benzenecarbodithioate?
(4-cyanophenyl)methyl benzenecarbodithioate has a molecular weight of 269.39 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl benzenecarbodithioate is sourced from PubChem (CID 101118786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).