2-isothiocyanatoethylbenzene;isothiocyanatomethylbenzene;3-isothiocyanatoprop-1-ene;1-methyl-4-(trioxidanylsulfanyl)benzene

C28H29N3O3S4 — CID 157312703

IUPAC2-isothiocyanatoethylbenzene;isothiocyanatomethylbenzene;3-isothiocyanatoprop-1-ene;1-methyl-4-(trioxidanylsulfanyl)benzene
SMILESC=CCN=C=S.Cc1ccc(SOOO)cc1.S=C=NCCc1ccccc1.S=C=NCc1ccccc1
InChIInChI=1S/C9H9NS.C8H7NS.C7H8O3S.C4H5NS/c11-8-10-7-6-9-4-2-1-3-5-9;10-7-9-6-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11-10-9-8;1-2-3-5-4-6/h1-5H,6-7H2;1-5H,6H2;2-5,8H,1H3;2H,1,3H2
InChIKeyBDFNBSXKRCWKNB-UHFFFAOYSA-N
MW583.83 g/mol
LogP8.32
Rot. Bonds10

About 2-isothiocyanatoethylbenzene;isothiocyanatomethylbenzene;3-isothiocyanatoprop-1-ene;1-methyl-4-(trioxidanylsulfanyl)benzene

2-isothiocyanatoethylbenzene;isothiocyanatomethylbenzene;3-isothiocyanatoprop-1-ene;1-methyl-4-(trioxidanylsulfanyl)benzene (PubChem CID 157312703) has the molecular formula C28H29N3O3S4 and a molecular weight of 583.83 g/mol. Its IUPAC name is 2-isothiocyanatoethylbenzene;isothiocyanatomethylbenzene;3-isothiocyanatoprop-1-ene;1-methyl-4-(trioxidanylsulfanyl)benzene.

Molecular Properties

Compound Name2-isothiocyanatoethylbenzene;isothiocyanatomethylbenzene;3-isothiocyanatoprop-1-ene;1-methyl-4-(trioxidanylsulfanyl)benzene
PubChem CID157312703
Molecular FormulaC28H29N3O3S4
Molecular Weight583.83 g/mol
Exact Mass583.11
IUPAC Name2-isothiocyanatoethylbenzene;isothiocyanatomethylbenzene;3-isothiocyanatoprop-1-ene;1-methyl-4-(trioxidanylsulfanyl)benzene
SMILESC=CCN=C=S.Cc1ccc(SOOO)cc1.S=C=NCCc1ccccc1.S=C=NCc1ccccc1
InChIInChI=1S/C9H9NS.C8H7NS.C7H8O3S.C4H5NS/c11-8-10-7-6-9-4-2-1-3-5-9;10-7-9-6-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11-10-9-8;1-2-3-5-4-6/h1-5H,6-7H2;1-5H,6H2;2-5,8H,1H3;2H,1,3H2
InChIKeyBDFNBSXKRCWKNB-UHFFFAOYSA-N
XLogP8.32
TPSA75.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.83
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

isothiocyanatomethylbenzene;1,2-xylene
CID 175269253
but-3-enylbenzene;penta-1,4-diene;1,4-xylene
CID 145097362
(2R)-2-amino-3-sulfanylpropanoic acid;2-isothiocyanatoethylbenzene
CID 130226504
1-ethenyl-4-(trioxidanylsulfanyl)benzene
CID 89373833
N-(2-phenylethyl)ethenimine
CID 22722334
1-ethenyl-4-(isothiocyanatomethyl)benzene
CID 101237387
1-methyl-4-[2-(4-phenylphenyl)ethylsulfanyl]benzene
CID 162410054
1-methyl-4-(phenylsulfanyloxymethyl)benzene
CID 10014085
2,6-diaminohexanoic acid;2-isothiocyanatoethylbenzene
CID 175338677
benzylsulfanyl-(4-methylphenyl)sulfanylmethanethione
CID 11289291
4-(trioxidanylsulfanyl)phenol
CID 20632478
4-(4-methylphenyl)sulfanyloxy-3-phenylbutanenitrile
CID 153371127

Frequently Asked Questions

What is the IUPAC name of 2-isothiocyanatoethylbenzene;isothiocyanatomethylbenzene;3-isothiocyanatoprop-1-ene;1-methyl-4-(trioxidanylsulfanyl)benzene?
The IUPAC name of 2-isothiocyanatoethylbenzene;isothiocyanatomethylbenzene;3-isothiocyanatoprop-1-ene;1-methyl-4-(trioxidanylsulfanyl)benzene (CID 157312703) is 2-isothiocyanatoethylbenzene;isothiocyanatomethylbenzene;3-isothiocyanatoprop-1-ene;1-methyl-4-(trioxidanylsulfanyl)benzene.
What is the SMILES notation for 2-isothiocyanatoethylbenzene;isothiocyanatomethylbenzene;3-isothiocyanatoprop-1-ene;1-methyl-4-(trioxidanylsulfanyl)benzene?
The canonical SMILES for 2-isothiocyanatoethylbenzene;isothiocyanatomethylbenzene;3-isothiocyanatoprop-1-ene;1-methyl-4-(trioxidanylsulfanyl)benzene is C=CCN=C=S.Cc1ccc(SOOO)cc1.S=C=NCCc1ccccc1.S=C=NCc1ccccc1.
What is the InChIKey of 2-isothiocyanatoethylbenzene;isothiocyanatomethylbenzene;3-isothiocyanatoprop-1-ene;1-methyl-4-(trioxidanylsulfanyl)benzene?
The InChIKey is BDFNBSXKRCWKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS.C8H7NS.C7H8O3S.C4H5NS/c11-8-10-7-6-9-4-2-1-3-5-9;10-7-9-6-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11-10-9-8;1-2-3-5-4-6/h1-5H,6-7H2;1-5H,6H2;2-5,8H,1H3;2H,1,3H2.
What are the key properties of 2-isothiocyanatoethylbenzene;isothiocyanatomethylbenzene;3-isothiocyanatoprop-1-ene;1-methyl-4-(trioxidanylsulfanyl)benzene?
2-isothiocyanatoethylbenzene;isothiocyanatomethylbenzene;3-isothiocyanatoprop-1-ene;1-methyl-4-(trioxidanylsulfanyl)benzene has a molecular weight of 583.83 g/mol, XLogP of 8.32, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanatoethylbenzene;isothiocyanatomethylbenzene;3-isothiocyanatoprop-1-ene;1-methyl-4-(trioxidanylsulfanyl)benzene is sourced from PubChem (CID 157312703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).