4-chloro-1-(2-isothiocyanatoethoxy)-2-methylbenzene

C10H10ClNOS — CID 82081274

IUPAC4-chloro-1-(2-isothiocyanatoethoxy)-2-methylbenzene
SMILESCc1cc(Cl)ccc1OCCN=C=S
InChIInChI=1S/C10H10ClNOS/c1-8-6-9(11)2-3-10(8)13-5-4-12-7-14/h2-3,6H,4-5H2,1H3
InChIKeyPGZCFCKYOGMSBC-UHFFFAOYSA-N
MW227.72 g/mol
LogP3.13
Rot. Bonds4

About 4-chloro-1-(2-isothiocyanatoethoxy)-2-methylbenzene

4-chloro-1-(2-isothiocyanatoethoxy)-2-methylbenzene (PubChem CID 82081274) has the molecular formula C10H10ClNOS and a molecular weight of 227.72 g/mol. Its IUPAC name is 4-chloro-1-(2-isothiocyanatoethoxy)-2-methylbenzene.

Molecular Properties

Compound Name4-chloro-1-(2-isothiocyanatoethoxy)-2-methylbenzene
PubChem CID82081274
Molecular FormulaC10H10ClNOS
Molecular Weight227.72 g/mol
Exact Mass227.02
IUPAC Name4-chloro-1-(2-isothiocyanatoethoxy)-2-methylbenzene
SMILESCc1cc(Cl)ccc1OCCN=C=S
InChIInChI=1S/C10H10ClNOS/c1-8-6-9(11)2-3-10(8)13-5-4-12-7-14/h2-3,6H,4-5H2,1H3
InChIKeyPGZCFCKYOGMSBC-UHFFFAOYSA-N
XLogP3.13
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.72
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-azidoethoxy)-4-chloro-2-methylbenzene
CID 61397078
4-chloro-1-(4-chlorobutoxy)-2-methylbenzene
CID 12928638
2-[3-(4-chloro-2-methylphenoxy)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111079500
4-[2-(4-chloro-2-methylphenoxy)ethylsulfanyl]aniline
CID 39403149
2-[2-(4-chloro-2-methylphenoxy)ethylamino]guanidine
CID 95455698
4-chloro-2-methyl-1-(4-methylpentoxy)benzene
CID 151139968
3-[3-(4-chloro-2-methylphenoxy)propoxy]propan-1-amine
CID 82353373
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
N-[2-(4-chloro-2-methylphenoxy)ethyl]propan-1-amine
CID 29015804
5-chloro-N-[2-(4-chloro-2-methylphenoxy)ethyl]-2-methylaniline
CID 54798405
4-(4-chloro-2-methylphenoxy)-N'-hydroxybutanimidamide
CID 24697005
4-chloro-1-[(E)-4-chlorobut-2-enoxy]-2-methylbenzene
CID 13057211

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2-isothiocyanatoethoxy)-2-methylbenzene?
The IUPAC name of 4-chloro-1-(2-isothiocyanatoethoxy)-2-methylbenzene (CID 82081274) is 4-chloro-1-(2-isothiocyanatoethoxy)-2-methylbenzene.
What is the SMILES notation for 4-chloro-1-(2-isothiocyanatoethoxy)-2-methylbenzene?
The canonical SMILES for 4-chloro-1-(2-isothiocyanatoethoxy)-2-methylbenzene is Cc1cc(Cl)ccc1OCCN=C=S.
What is the InChIKey of 4-chloro-1-(2-isothiocyanatoethoxy)-2-methylbenzene?
The InChIKey is PGZCFCKYOGMSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNOS/c1-8-6-9(11)2-3-10(8)13-5-4-12-7-14/h2-3,6H,4-5H2,1H3.
What are the key properties of 4-chloro-1-(2-isothiocyanatoethoxy)-2-methylbenzene?
4-chloro-1-(2-isothiocyanatoethoxy)-2-methylbenzene has a molecular weight of 227.72 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2-isothiocyanatoethoxy)-2-methylbenzene is sourced from PubChem (CID 82081274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).