2-isothiocyanatobenzenethiol

C7H5NS2 — CID 19387443

IUPAC2-isothiocyanatobenzenethiol
SMILESS=C=Nc1ccccc1S
InChIInChI=1S/C7H5NS2/c9-5-8-6-3-1-2-4-7(6)10/h1-4,10H
InChIKeyHRXIKLXJWXSXMN-UHFFFAOYSA-N
MW167.26 g/mol
LogP2.71
Rot. Bonds1

About 2-isothiocyanatobenzenethiol

2-isothiocyanatobenzenethiol (PubChem CID 19387443) has the molecular formula C7H5NS2 and a molecular weight of 167.26 g/mol. Its IUPAC name is 2-isothiocyanatobenzenethiol.

Molecular Properties

Compound Name2-isothiocyanatobenzenethiol
PubChem CID19387443
Molecular FormulaC7H5NS2
Molecular Weight167.26 g/mol
Exact Mass166.99
IUPAC Name2-isothiocyanatobenzenethiol
SMILESS=C=Nc1ccccc1S
InChIInChI=1S/C7H5NS2/c9-5-8-6-3-1-2-4-7(6)10/h1-4,10H
InChIKeyHRXIKLXJWXSXMN-UHFFFAOYSA-N
XLogP2.71
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-isothiocyanatobenzenethiol?
The IUPAC name of 2-isothiocyanatobenzenethiol (CID 19387443) is 2-isothiocyanatobenzenethiol.
What is the SMILES notation for 2-isothiocyanatobenzenethiol?
The canonical SMILES for 2-isothiocyanatobenzenethiol is S=C=Nc1ccccc1S.
What is the InChIKey of 2-isothiocyanatobenzenethiol?
The InChIKey is HRXIKLXJWXSXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS2/c9-5-8-6-3-1-2-4-7(6)10/h1-4,10H.
What are the key properties of 2-isothiocyanatobenzenethiol?
2-isothiocyanatobenzenethiol has a molecular weight of 167.26 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanatobenzenethiol is sourced from PubChem (CID 19387443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).