4-cyanobenzenecarbodithioic acid

C8H5NS2 — CID 22103916

IUPAC4-cyanobenzenecarbodithioic acid
SMILESN#Cc1ccc(C(=S)S)cc1
InChIInChI=1S/C8H5NS2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H,10,11)
InChIKeyHODPGVBBQDPBGI-UHFFFAOYSA-N
MW179.27 g/mol
LogP2.16
Rot. Bonds1

About 4-cyanobenzenecarbodithioic acid

4-cyanobenzenecarbodithioic acid (PubChem CID 22103916) has the molecular formula C8H5NS2 and a molecular weight of 179.27 g/mol. Its IUPAC name is 4-cyanobenzenecarbodithioic acid.

Molecular Properties

Compound Name4-cyanobenzenecarbodithioic acid
PubChem CID22103916
Molecular FormulaC8H5NS2
Molecular Weight179.27 g/mol
Exact Mass178.99
IUPAC Name4-cyanobenzenecarbodithioic acid
SMILESN#Cc1ccc(C(=S)S)cc1
InChIInChI=1S/C8H5NS2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H,10,11)
InChIKeyHODPGVBBQDPBGI-UHFFFAOYSA-N
XLogP2.16
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 52.16
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

azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[1,2-dichloro-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 139674424
propan-2-yl 4-cyanobenzenecarbodithioate
CID 156556033
4-(1-cyano-2-sulfanylideneethenyl)benzonitrile
CID 102414946
4-cyanobenzoyl bromide
CID 22321969
4-hydroxybenzonitrile
CID 53435365
4-[5-(4-cyanophenyl)hexa-1,5-dien-2-yl]benzonitrile
CID 122403774
4-(4-cyanophenoxy)carbothioyloxybenzonitrile
CID 14022579
2-(4-cyanophenyl)ethene-1,1,2-tricarbonitrile
CID 121012832
S-(disulfanyl) 4-cyanobenzenecarbothioate
CID 163593127
4-cyanobenzoyl isothiocyanate
CID 22908117
1-(4-cyanophenyl)ethylideneoxidanium
CID 139244492

Frequently Asked Questions

What is the IUPAC name of 4-cyanobenzenecarbodithioic acid?
The IUPAC name of 4-cyanobenzenecarbodithioic acid (CID 22103916) is 4-cyanobenzenecarbodithioic acid.
What is the SMILES notation for 4-cyanobenzenecarbodithioic acid?
The canonical SMILES for 4-cyanobenzenecarbodithioic acid is N#Cc1ccc(C(=S)S)cc1.
What is the InChIKey of 4-cyanobenzenecarbodithioic acid?
The InChIKey is HODPGVBBQDPBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NS2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H,10,11).
What are the key properties of 4-cyanobenzenecarbodithioic acid?
4-cyanobenzenecarbodithioic acid has a molecular weight of 179.27 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyanobenzenecarbodithioic acid is sourced from PubChem (CID 22103916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).