isothiocyanatomethylbenzene;1,2-xylene

C16H17NS — CID 175269253

IUPACisothiocyanatomethylbenzene;1,2-xylene
SMILESCc1ccccc1C.S=C=NCc1ccccc1
InChIInChI=1S/C8H7NS.C8H10/c10-7-9-6-8-4-2-1-3-5-8;1-7-5-3-4-6-8(7)2/h1-5H,6H2;3-6H,1-2H3
InChIKeyACFKNZMRGBBCFD-UHFFFAOYSA-N
MW255.39 g/mol
LogP4.59
Rot. Bonds2

About isothiocyanatomethylbenzene;1,2-xylene

isothiocyanatomethylbenzene;1,2-xylene (PubChem CID 175269253) has the molecular formula C16H17NS and a molecular weight of 255.39 g/mol. Its IUPAC name is isothiocyanatomethylbenzene;1,2-xylene.

Molecular Properties

Compound Nameisothiocyanatomethylbenzene;1,2-xylene
PubChem CID175269253
Molecular FormulaC16H17NS
Molecular Weight255.39 g/mol
Exact Mass255.11
IUPAC Nameisothiocyanatomethylbenzene;1,2-xylene
SMILESCc1ccccc1C.S=C=NCc1ccccc1
InChIInChI=1S/C8H7NS.C8H10/c10-7-9-6-8-4-2-1-3-5-8;1-7-5-3-4-6-8(7)2/h1-5H,6H2;3-6H,1-2H3
InChIKeyACFKNZMRGBBCFD-UHFFFAOYSA-N
XLogP4.59
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 54.59
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

CID 88917800
CID 88917800
benzene;1,2-xylene
CID 161464493
1-ethyl-2-(isothiocyanatomethyl)benzene
CID 59147998
1-(isothiocyanatomethyl)-4-(2-methylbutan-2-yl)benzene
CID 143591920
bis[4-(isothiocyanatomethyl)phenyl]methanone
CID 153467778
1-ethenyl-4-(isothiocyanatomethyl)benzene
CID 101237387
1,2-xylene
CID 173422016
3-(isothiocyanatomethyl)-N-methylbenzamide
CID 16664203
2-isothiocyanatoethylbenzene;isothiocyanatomethylbenzene;3-isothiocyanatoprop-1-ene;1-methyl-4-(trioxidanylsulfanyl)benzene
CID 157312703
N-benzyl-1-(2-methylphenyl)methanimine;ethane
CID 143782253
N-(benzyliminomethylidene)acetamide
CID 159247893
chlorobenzene;isothiocyanatoethane
CID 175322186

Frequently Asked Questions

What is the IUPAC name of isothiocyanatomethylbenzene;1,2-xylene?
The IUPAC name of isothiocyanatomethylbenzene;1,2-xylene (CID 175269253) is isothiocyanatomethylbenzene;1,2-xylene.
What is the SMILES notation for isothiocyanatomethylbenzene;1,2-xylene?
The canonical SMILES for isothiocyanatomethylbenzene;1,2-xylene is Cc1ccccc1C.S=C=NCc1ccccc1.
What is the InChIKey of isothiocyanatomethylbenzene;1,2-xylene?
The InChIKey is ACFKNZMRGBBCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS.C8H10/c10-7-9-6-8-4-2-1-3-5-8;1-7-5-3-4-6-8(7)2/h1-5H,6H2;3-6H,1-2H3.
What are the key properties of isothiocyanatomethylbenzene;1,2-xylene?
isothiocyanatomethylbenzene;1,2-xylene has a molecular weight of 255.39 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isothiocyanatomethylbenzene;1,2-xylene is sourced from PubChem (CID 175269253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).