5,8-dichloro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine

C11H13Cl2NS — CID 82887456

IUPAC5,8-dichloro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine
SMILESCC1(C)SCc2c(Cl)ccc(Cl)c2C1N
InChIInChI=1S/C11H13Cl2NS/c1-11(2)10(14)9-6(5-15-11)7(12)3-4-8(9)13/h3-4,10H,5,14H2,1-2H3
InChIKeyKTVKONVWOHKMQI-UHFFFAOYSA-N
MW262.20 g/mol
LogP4.02
Rot. Bonds

About 5,8-dichloro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine

5,8-dichloro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine (PubChem CID 82887456) has the molecular formula C11H13Cl2NS and a molecular weight of 262.20 g/mol. Its IUPAC name is 5,8-dichloro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine.

Molecular Properties

Compound Name5,8-dichloro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine
PubChem CID82887456
Molecular FormulaC11H13Cl2NS
Molecular Weight262.20 g/mol
Exact Mass261.01
IUPAC Name5,8-dichloro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine
SMILESCC1(C)SCc2c(Cl)ccc(Cl)c2C1N
InChIInChI=1S/C11H13Cl2NS/c1-11(2)10(14)9-6(5-15-11)7(12)3-4-8(9)13/h3-4,10H,5,14H2,1-2H3
InChIKeyKTVKONVWOHKMQI-UHFFFAOYSA-N
XLogP4.02
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.20
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine?
The IUPAC name of 5,8-dichloro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine (CID 82887456) is 5,8-dichloro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine.
What is the SMILES notation for 5,8-dichloro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine?
The canonical SMILES for 5,8-dichloro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine is CC1(C)SCc2c(Cl)ccc(Cl)c2C1N.
What is the InChIKey of 5,8-dichloro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine?
The InChIKey is KTVKONVWOHKMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NS/c1-11(2)10(14)9-6(5-15-11)7(12)3-4-8(9)13/h3-4,10H,5,14H2,1-2H3.
What are the key properties of 5,8-dichloro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine?
5,8-dichloro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine has a molecular weight of 262.20 g/mol, XLogP of 4.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine is sourced from PubChem (CID 82887456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).