5,6-dichloro-5-isothiocyanatocyclohexa-1,3-diene

C7H5Cl2NS — CID 175251987

IUPAC5,6-dichloro-5-isothiocyanatocyclohexa-1,3-diene
SMILESS=C=NC1(Cl)C=CC=CC1Cl
InChIInChI=1S/C7H5Cl2NS/c8-6-3-1-2-4-7(6,9)10-5-11/h1-4,6H
InChIKeyDUKQHJWWNYUTRC-UHFFFAOYSA-N
MW206.10 g/mol
LogP2.76
Rot. Bonds1

About 5,6-dichloro-5-isothiocyanatocyclohexa-1,3-diene

5,6-dichloro-5-isothiocyanatocyclohexa-1,3-diene (PubChem CID 175251987) has the molecular formula C7H5Cl2NS and a molecular weight of 206.10 g/mol. Its IUPAC name is 5,6-dichloro-5-isothiocyanatocyclohexa-1,3-diene.

Molecular Properties

Compound Name5,6-dichloro-5-isothiocyanatocyclohexa-1,3-diene
PubChem CID175251987
Molecular FormulaC7H5Cl2NS
Molecular Weight206.10 g/mol
Exact Mass204.95
IUPAC Name5,6-dichloro-5-isothiocyanatocyclohexa-1,3-diene
SMILESS=C=NC1(Cl)C=CC=CC1Cl
InChIInChI=1S/C7H5Cl2NS/c8-6-3-1-2-4-7(6,9)10-5-11/h1-4,6H
InChIKeyDUKQHJWWNYUTRC-UHFFFAOYSA-N
XLogP2.76
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.10
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5,6-dichloro-5-isothiocyanatocyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,6-dichloro-5-[(1,6-dichlorocyclohexa-2,4-dien-1-yl)disulfanyl]cyclohexa-1,3-diene
CID 175564922
6-chlorocyclohexa-2,4-diene-1,1-diamine
CID 174711807
1-(1,6-dichlorocyclohexa-2,4-dien-1-yl)ethanone
CID 150946013
sodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate
CID 159222808
(1,6-dichlorocyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 174997196
(1S)-6-chloro-1-ethylcyclohexa-2,4-dien-1-ol
CID 175335226
1-isothiocyanatocyclohexa-2,4-diene-1-carboxamide
CID 142649289
2-chlorospiro[2.4]hepta-4,6-diene
CID 13398021
6-chloro-1-methylcyclohexa-2,4-diene-1-carboxamide
CID 150992639
4-[1-(6-chloro-1-hydroxycyclohexa-2,4-dien-1-yl)ethyl]phenol
CID 21161609
(1S,6R)-1,2,6-trichlorocyclohexa-2,4-dien-1-ol
CID 97049826
2,3-dichloro-2-isothiocyanato-1H-pyridine
CID 87555120

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-5-isothiocyanatocyclohexa-1,3-diene?
The IUPAC name of 5,6-dichloro-5-isothiocyanatocyclohexa-1,3-diene (CID 175251987) is 5,6-dichloro-5-isothiocyanatocyclohexa-1,3-diene.
What is the SMILES notation for 5,6-dichloro-5-isothiocyanatocyclohexa-1,3-diene?
The canonical SMILES for 5,6-dichloro-5-isothiocyanatocyclohexa-1,3-diene is S=C=NC1(Cl)C=CC=CC1Cl.
What is the InChIKey of 5,6-dichloro-5-isothiocyanatocyclohexa-1,3-diene?
The InChIKey is DUKQHJWWNYUTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2NS/c8-6-3-1-2-4-7(6,9)10-5-11/h1-4,6H.
What are the key properties of 5,6-dichloro-5-isothiocyanatocyclohexa-1,3-diene?
5,6-dichloro-5-isothiocyanatocyclohexa-1,3-diene has a molecular weight of 206.10 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-5-isothiocyanatocyclohexa-1,3-diene is sourced from PubChem (CID 175251987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).