benzoyl isothiocyanate;ethane

C10H11NOS — CID 90887579

IUPACbenzoyl isothiocyanate;ethane
SMILESCC.O=C(N=C=S)c1ccccc1
InChIInChI=1S/C8H5NOS.C2H6/c10-8(9-6-11)7-4-2-1-3-5-7;1-2/h1-5H;1-2H3
InChIKeyCUFWRFNUVKLXQF-UHFFFAOYSA-N
MW193.27 g/mol
LogP2.96
Rot. Bonds1

About benzoyl isothiocyanate;ethane

benzoyl isothiocyanate;ethane (PubChem CID 90887579) has the molecular formula C10H11NOS and a molecular weight of 193.27 g/mol. Its IUPAC name is benzoyl isothiocyanate;ethane.

Molecular Properties

Compound Namebenzoyl isothiocyanate;ethane
PubChem CID90887579
Molecular FormulaC10H11NOS
Molecular Weight193.27 g/mol
Exact Mass193.06
IUPAC Namebenzoyl isothiocyanate;ethane
SMILESCC.O=C(N=C=S)c1ccccc1
InChIInChI=1S/C8H5NOS.C2H6/c10-8(9-6-11)7-4-2-1-3-5-7;1-2/h1-5H;1-2H3
InChIKeyCUFWRFNUVKLXQF-UHFFFAOYSA-N
XLogP2.96
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzoyl isothiocyanate;dichloromethane
CID 159613659
N-(methyliminomethylidene)benzamide
CID 131864232
naphthalene-2-carbonyl isothiocyanate
CID 2113413
benzoyl isocyanate;thiourea
CID 162243838
2-methyl-2-phenylpropanoyl isothiocyanate
CID 43514631
3,5-dichlorobenzoyl isothiocyanate
CID 16774862
diphenylmethanone;ethane
CID 158014879
CID 131851272
CID 131851272
ethane;2,2,2-tribromo-1-phenylethanone
CID 159508588
ethane;propane;N-propan-2-ylidenebenzamide
CID 91020892
N-(dimethylaminomethylidene)benzamide;ethane
CID 90754594
benzoyl isothiocyanate;deuterioethane;2,2-difluoro-1,3-benzodioxol-5-amine;N-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamothioyl]benzamide
CID 163810869

Frequently Asked Questions

What is the IUPAC name of benzoyl isothiocyanate;ethane?
The IUPAC name of benzoyl isothiocyanate;ethane (CID 90887579) is benzoyl isothiocyanate;ethane.
What is the SMILES notation for benzoyl isothiocyanate;ethane?
The canonical SMILES for benzoyl isothiocyanate;ethane is CC.O=C(N=C=S)c1ccccc1.
What is the InChIKey of benzoyl isothiocyanate;ethane?
The InChIKey is CUFWRFNUVKLXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NOS.C2H6/c10-8(9-6-11)7-4-2-1-3-5-7;1-2/h1-5H;1-2H3.
What are the key properties of benzoyl isothiocyanate;ethane?
benzoyl isothiocyanate;ethane has a molecular weight of 193.27 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl isothiocyanate;ethane is sourced from PubChem (CID 90887579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).