S-(thiocyanatomethyl) 2,5-dichlorobenzenecarbothioate

C9H5Cl2NOS2 — CID 88777718

IUPACS-(thiocyanatomethyl) 2,5-dichlorobenzenecarbothioate
SMILESN#CSCSC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C9H5Cl2NOS2/c10-6-1-2-8(11)7(3-6)9(13)15-5-14-4-12/h1-3H,5H2
InChIKeyASDMTMBUNRNARE-UHFFFAOYSA-N
MW278.19 g/mol
LogP4.04
Rot. Bonds3

About S-(thiocyanatomethyl) 2,5-dichlorobenzenecarbothioate

S-(thiocyanatomethyl) 2,5-dichlorobenzenecarbothioate (PubChem CID 88777718) has the molecular formula C9H5Cl2NOS2 and a molecular weight of 278.19 g/mol. Its IUPAC name is S-(thiocyanatomethyl) 2,5-dichlorobenzenecarbothioate.

Molecular Properties

Compound NameS-(thiocyanatomethyl) 2,5-dichlorobenzenecarbothioate
PubChem CID88777718
Molecular FormulaC9H5Cl2NOS2
Molecular Weight278.19 g/mol
Exact Mass276.92
IUPAC NameS-(thiocyanatomethyl) 2,5-dichlorobenzenecarbothioate
SMILESN#CSCSC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C9H5Cl2NOS2/c10-6-1-2-8(11)7(3-6)9(13)15-5-14-4-12/h1-3H,5H2
InChIKeyASDMTMBUNRNARE-UHFFFAOYSA-N
XLogP4.04
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(thiocyanatomethyl) 2,5-dichlorobenzenecarbothioate?
The IUPAC name of S-(thiocyanatomethyl) 2,5-dichlorobenzenecarbothioate (CID 88777718) is S-(thiocyanatomethyl) 2,5-dichlorobenzenecarbothioate.
What is the SMILES notation for S-(thiocyanatomethyl) 2,5-dichlorobenzenecarbothioate?
The canonical SMILES for S-(thiocyanatomethyl) 2,5-dichlorobenzenecarbothioate is N#CSCSC(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of S-(thiocyanatomethyl) 2,5-dichlorobenzenecarbothioate?
The InChIKey is ASDMTMBUNRNARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2NOS2/c10-6-1-2-8(11)7(3-6)9(13)15-5-14-4-12/h1-3H,5H2.
What are the key properties of S-(thiocyanatomethyl) 2,5-dichlorobenzenecarbothioate?
S-(thiocyanatomethyl) 2,5-dichlorobenzenecarbothioate has a molecular weight of 278.19 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(thiocyanatomethyl) 2,5-dichlorobenzenecarbothioate is sourced from PubChem (CID 88777718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).