1,3-dichloro-5-isothiocyanato-2-methoxybenzene

C8H5Cl2NOS — CID 139634673

IUPAC1,3-dichloro-5-isothiocyanato-2-methoxybenzene
SMILESCOc1c(Cl)cc(N=C=S)cc1Cl
InChIInChI=1S/C8H5Cl2NOS/c1-12-8-6(9)2-5(11-4-13)3-7(8)10/h2-3H,1H3
InChIKeyONPPGZKRNYAKNT-UHFFFAOYSA-N
MW234.11 g/mol
LogP3.74
Rot. Bonds2

About 1,3-dichloro-5-isothiocyanato-2-methoxybenzene

1,3-dichloro-5-isothiocyanato-2-methoxybenzene (PubChem CID 139634673) has the molecular formula C8H5Cl2NOS and a molecular weight of 234.11 g/mol. Its IUPAC name is 1,3-dichloro-5-isothiocyanato-2-methoxybenzene.

Molecular Properties

Compound Name1,3-dichloro-5-isothiocyanato-2-methoxybenzene
PubChem CID139634673
Molecular FormulaC8H5Cl2NOS
Molecular Weight234.11 g/mol
Exact Mass232.95
IUPAC Name1,3-dichloro-5-isothiocyanato-2-methoxybenzene
SMILESCOc1c(Cl)cc(N=C=S)cc1Cl
InChIInChI=1S/C8H5Cl2NOS/c1-12-8-6(9)2-5(11-4-13)3-7(8)10/h2-3H,1H3
InChIKeyONPPGZKRNYAKNT-UHFFFAOYSA-N
XLogP3.74
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.11
LogP ≤ 53.74
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-chloro-3-isothiocyanato-2-methoxybenzene
CID 15743773
1,2-dichloro-4-isothiocyanato-5-methoxybenzene
CID 139785841
1,3-dichloro-5-ethynyl-2-methoxybenzene
CID 125479926
1-chloro-5-fluoro-4-isothiocyanato-2-methoxybenzene
CID 11031300
1,5-dichloro-2,4-dimethoxy-3-methylbenzene
CID 58961638
5-isothiocyanato-2-methoxypyrimidine
CID 131165434
2-chloro-4-isothiocyanato-1-(trifluoromethyl)benzene
CID 57053893
1-chloro-2-iodo-4-isothiocyanatobenzene
CID 87770195
N-(3-chloro-4-methylphenyl)-1-(3,5-dichloro-4-methoxyphenyl)methanimine
CID 126216572
2-(2-chloro-6-isothiocyanato-3,4-dimethoxyphenyl)acetic acid
CID 19770776
1-ethyl-2-isothiocyanato-3,4-dimethoxybenzene
CID 142641031
2-chloro-1-isothiocyanato-4-nitrosobenzene
CID 174781388

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-isothiocyanato-2-methoxybenzene?
The IUPAC name of 1,3-dichloro-5-isothiocyanato-2-methoxybenzene (CID 139634673) is 1,3-dichloro-5-isothiocyanato-2-methoxybenzene.
What is the SMILES notation for 1,3-dichloro-5-isothiocyanato-2-methoxybenzene?
The canonical SMILES for 1,3-dichloro-5-isothiocyanato-2-methoxybenzene is COc1c(Cl)cc(N=C=S)cc1Cl.
What is the InChIKey of 1,3-dichloro-5-isothiocyanato-2-methoxybenzene?
The InChIKey is ONPPGZKRNYAKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NOS/c1-12-8-6(9)2-5(11-4-13)3-7(8)10/h2-3H,1H3.
What are the key properties of 1,3-dichloro-5-isothiocyanato-2-methoxybenzene?
1,3-dichloro-5-isothiocyanato-2-methoxybenzene has a molecular weight of 234.11 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-isothiocyanato-2-methoxybenzene is sourced from PubChem (CID 139634673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).