isothiocyanato 2-isothiocyanatobenzoate

C9H4N2O2S2 — CID 174717763

IUPACisothiocyanato 2-isothiocyanatobenzoate
SMILESO=C(ON=C=S)c1ccccc1N=C=S
InChIInChI=1S/C9H4N2O2S2/c12-9(13-11-6-15)7-3-1-2-4-8(7)10-5-14/h1-4H
InChIKeyWOXJOFVMGKFOQK-UHFFFAOYSA-N
MW236.28 g/mol
LogP2.60
Rot. Bonds3

About isothiocyanato 2-isothiocyanatobenzoate

isothiocyanato 2-isothiocyanatobenzoate (PubChem CID 174717763) has the molecular formula C9H4N2O2S2 and a molecular weight of 236.28 g/mol. Its IUPAC name is isothiocyanato 2-isothiocyanatobenzoate.

Molecular Properties

Compound Nameisothiocyanato 2-isothiocyanatobenzoate
PubChem CID174717763
Molecular FormulaC9H4N2O2S2
Molecular Weight236.28 g/mol
Exact Mass235.97
IUPAC Nameisothiocyanato 2-isothiocyanatobenzoate
SMILESO=C(ON=C=S)c1ccccc1N=C=S
InChIInChI=1S/C9H4N2O2S2/c12-9(13-11-6-15)7-3-1-2-4-8(7)10-5-14/h1-4H
InChIKeyWOXJOFVMGKFOQK-UHFFFAOYSA-N
XLogP2.60
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-isothiocyanato-2-prop-1-en-2-ylbenzene
CID 139616669
1-isothiocyanato-2-(1,2,2-triphenylethenyl)benzene
CID 168721468
2-isocyanatobenzamide
CID 86757594
3-(2-isothiocyanatophenyl)prop-2-enamide
CID 169481771
1-O-ethyl 2-O-isocyanato benzene-1,2-dicarboxylate
CID 154191414
4-isothiocyanatonaphthalene-1-carboxylic acid
CID 11694298
methyl 3-(2-isothiocyanatophenyl)prop-2-enoate
CID 85423919
(5-chloro-2-isothiocyanatophenyl)-phenylmethanone
CID 5200219
(2-isothiocyanatophenyl)thiourea
CID 88656762
1-isothiocyanato-2-[(2-isothiocyanatophenyl)methyl]benzene
CID 18504385
methyl 2-carbonisothiocyanatidoylbenzoate
CID 13428298
(2-isothiocyanato-4-methylphenyl)-phenylmethanone
CID 18975079

Frequently Asked Questions

What is the IUPAC name of isothiocyanato 2-isothiocyanatobenzoate?
The IUPAC name of isothiocyanato 2-isothiocyanatobenzoate (CID 174717763) is isothiocyanato 2-isothiocyanatobenzoate.
What is the SMILES notation for isothiocyanato 2-isothiocyanatobenzoate?
The canonical SMILES for isothiocyanato 2-isothiocyanatobenzoate is O=C(ON=C=S)c1ccccc1N=C=S.
What is the InChIKey of isothiocyanato 2-isothiocyanatobenzoate?
The InChIKey is WOXJOFVMGKFOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4N2O2S2/c12-9(13-11-6-15)7-3-1-2-4-8(7)10-5-14/h1-4H.
What are the key properties of isothiocyanato 2-isothiocyanatobenzoate?
isothiocyanato 2-isothiocyanatobenzoate has a molecular weight of 236.28 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for isothiocyanato 2-isothiocyanatobenzoate is sourced from PubChem (CID 174717763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).