1-chloro-3-(2-isothiocyanato-1-methoxypropan-2-yl)benzene

C11H12ClNOS — CID 170537479

IUPAC1-chloro-3-(2-isothiocyanato-1-methoxypropan-2-yl)benzene
SMILESCOCC(C)(N=C=S)c1cccc(Cl)c1
InChIInChI=1S/C11H12ClNOS/c1-11(7-14-2,13-8-15)9-4-3-5-10(12)6-9/h3-6H,7H2,1-2H3
InChIKeyRYTXJMONKXUOMT-UHFFFAOYSA-N
MW241.74 g/mol
LogP3.30
Rot. Bonds4

About 1-chloro-3-(2-isothiocyanato-1-methoxypropan-2-yl)benzene

1-chloro-3-(2-isothiocyanato-1-methoxypropan-2-yl)benzene (PubChem CID 170537479) has the molecular formula C11H12ClNOS and a molecular weight of 241.74 g/mol. Its IUPAC name is 1-chloro-3-(2-isothiocyanato-1-methoxypropan-2-yl)benzene.

Molecular Properties

Compound Name1-chloro-3-(2-isothiocyanato-1-methoxypropan-2-yl)benzene
PubChem CID170537479
Molecular FormulaC11H12ClNOS
Molecular Weight241.74 g/mol
Exact Mass241.03
IUPAC Name1-chloro-3-(2-isothiocyanato-1-methoxypropan-2-yl)benzene
SMILESCOCC(C)(N=C=S)c1cccc(Cl)c1
InChIInChI=1S/C11H12ClNOS/c1-11(7-14-2,13-8-15)9-4-3-5-10(12)6-9/h3-6H,7H2,1-2H3
InChIKeyRYTXJMONKXUOMT-UHFFFAOYSA-N
XLogP3.30
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.74
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-[1-bromo-2-(bromomethyl)-3-methoxypropan-2-yl]-3-chlorobenzene
CID 103985355
[2-isothiocyanato-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
CID 165141640
[2-(3-chlorophenyl)-1-methoxypropan-2-yl] carbamate
CID 175520847
1-tert-butyl-3-chlorobenzene;methyl formate
CID 156883526
1-chloro-3-(1,1-dibromoethyl)benzene
CID 15877621
2-(3-chlorophenyl)-2-methylpropan-1-imine
CID 123713215
1-chloro-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene
CID 156763353
1-chloro-3-(1,2,3-tribromopropan-2-yl)benzene
CID 10960134
1-chloro-3-(2,3-dimethylbutan-2-yl)benzene
CID 118359606
2-(3-chlorophenyl)-4,4-dimethylpentan-2-ol
CID 10585384
2-(3-chlorophenyl)-1-(2-methoxyethylamino)propan-2-ol
CID 62772834
1-chloro-3-tritylbenzene
CID 14737306

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2-isothiocyanato-1-methoxypropan-2-yl)benzene?
The IUPAC name of 1-chloro-3-(2-isothiocyanato-1-methoxypropan-2-yl)benzene (CID 170537479) is 1-chloro-3-(2-isothiocyanato-1-methoxypropan-2-yl)benzene.
What is the SMILES notation for 1-chloro-3-(2-isothiocyanato-1-methoxypropan-2-yl)benzene?
The canonical SMILES for 1-chloro-3-(2-isothiocyanato-1-methoxypropan-2-yl)benzene is COCC(C)(N=C=S)c1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-(2-isothiocyanato-1-methoxypropan-2-yl)benzene?
The InChIKey is RYTXJMONKXUOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNOS/c1-11(7-14-2,13-8-15)9-4-3-5-10(12)6-9/h3-6H,7H2,1-2H3.
What are the key properties of 1-chloro-3-(2-isothiocyanato-1-methoxypropan-2-yl)benzene?
1-chloro-3-(2-isothiocyanato-1-methoxypropan-2-yl)benzene has a molecular weight of 241.74 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2-isothiocyanato-1-methoxypropan-2-yl)benzene is sourced from PubChem (CID 170537479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).