ethylbenzene;isothiocyanic acid

C10H12N2S2 — CID 174420484

IUPACethylbenzene;isothiocyanic acid
SMILESCCc1ccccc1.N=C=S.N=C=S
InChIInChI=1S/C8H10.2CHNS/c1-2-8-6-4-3-5-7-8;2*2-1-3/h3-7H,2H2,1H3;2*2H
InChIKeyMYQDSISRAZYAKQ-UHFFFAOYSA-N
MW224.35 g/mol
LogP3.58
Rot. Bonds1

About ethylbenzene;isothiocyanic acid

ethylbenzene;isothiocyanic acid (PubChem CID 174420484) has the molecular formula C10H12N2S2 and a molecular weight of 224.35 g/mol. Its IUPAC name is ethylbenzene;isothiocyanic acid.

Molecular Properties

Compound Nameethylbenzene;isothiocyanic acid
PubChem CID174420484
Molecular FormulaC10H12N2S2
Molecular Weight224.35 g/mol
Exact Mass224.04
IUPAC Nameethylbenzene;isothiocyanic acid
SMILESCCc1ccccc1.N=C=S.N=C=S
InChIInChI=1S/C8H10.2CHNS/c1-2-8-6-4-3-5-7-8;2*2-1-3/h3-7H,2H2,1H3;2*2H
InChIKeyMYQDSISRAZYAKQ-UHFFFAOYSA-N
XLogP3.58
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

ethylcyclodecapentaene
CID 90861705
sulfanium ethylbenzene
CID 22726309
ethane;ethylbenzene
CID 90887003
ethylbenzene;molybdenum
CID 161189179
ethylbenzene;propane;hydroiodide
CID 142182216
ethane;ethylbenzene;propane
CID 91199618
ethane;ethylbenzene;methanol
CID 90833594
ethylazanium;ethylbenzene
CID 163634184
carbon monoxide;ethylbenzene
CID 158511344
acetylene;ethylbenzene;propane
CID 143490350
bicyclo[2.2.0]hexa-1,3,5-triene;ethylbenzene
CID 175075360
ethylbenzene;N-methylmethanamine
CID 19063869

Frequently Asked Questions

What is the IUPAC name of ethylbenzene;isothiocyanic acid?
The IUPAC name of ethylbenzene;isothiocyanic acid (CID 174420484) is ethylbenzene;isothiocyanic acid.
What is the SMILES notation for ethylbenzene;isothiocyanic acid?
The canonical SMILES for ethylbenzene;isothiocyanic acid is CCc1ccccc1.N=C=S.N=C=S.
What is the InChIKey of ethylbenzene;isothiocyanic acid?
The InChIKey is MYQDSISRAZYAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.2CHNS/c1-2-8-6-4-3-5-7-8;2*2-1-3/h3-7H,2H2,1H3;2*2H.
What are the key properties of ethylbenzene;isothiocyanic acid?
ethylbenzene;isothiocyanic acid has a molecular weight of 224.35 g/mol, XLogP of 3.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethylbenzene;isothiocyanic acid is sourced from PubChem (CID 174420484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).