1,2-dichloro-4-(1-isothiocyanatopropyl)benzene

C10H9Cl2NS — CID 58923831

IUPAC1,2-dichloro-4-(1-isothiocyanatopropyl)benzene
SMILESCCC(N=C=S)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H9Cl2NS/c1-2-10(13-6-14)7-3-4-8(11)9(12)5-7/h3-5,10H,2H2,1H3
InChIKeyDISRLMKWILUUTI-UHFFFAOYSA-N
MW246.16 g/mol
LogP4.55
Rot. Bonds3

About 1,2-dichloro-4-(1-isothiocyanatopropyl)benzene

1,2-dichloro-4-(1-isothiocyanatopropyl)benzene (PubChem CID 58923831) has the molecular formula C10H9Cl2NS and a molecular weight of 246.16 g/mol. Its IUPAC name is 1,2-dichloro-4-(1-isothiocyanatopropyl)benzene.

Molecular Properties

Compound Name1,2-dichloro-4-(1-isothiocyanatopropyl)benzene
PubChem CID58923831
Molecular FormulaC10H9Cl2NS
Molecular Weight246.16 g/mol
Exact Mass244.98
IUPAC Name1,2-dichloro-4-(1-isothiocyanatopropyl)benzene
SMILESCCC(N=C=S)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H9Cl2NS/c1-2-10(13-6-14)7-3-4-8(11)9(12)5-7/h3-5,10H,2H2,1H3
InChIKeyDISRLMKWILUUTI-UHFFFAOYSA-N
XLogP4.55
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.16
LogP ≤ 54.55
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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Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-(1-isothiocyanatopropyl)benzene?
The IUPAC name of 1,2-dichloro-4-(1-isothiocyanatopropyl)benzene (CID 58923831) is 1,2-dichloro-4-(1-isothiocyanatopropyl)benzene.
What is the SMILES notation for 1,2-dichloro-4-(1-isothiocyanatopropyl)benzene?
The canonical SMILES for 1,2-dichloro-4-(1-isothiocyanatopropyl)benzene is CCC(N=C=S)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1,2-dichloro-4-(1-isothiocyanatopropyl)benzene?
The InChIKey is DISRLMKWILUUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NS/c1-2-10(13-6-14)7-3-4-8(11)9(12)5-7/h3-5,10H,2H2,1H3.
What are the key properties of 1,2-dichloro-4-(1-isothiocyanatopropyl)benzene?
1,2-dichloro-4-(1-isothiocyanatopropyl)benzene has a molecular weight of 246.16 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-(1-isothiocyanatopropyl)benzene is sourced from PubChem (CID 58923831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).