3,7-dichloro-2,8-dimethylphenoxathiine

C14H10Cl2OS — CID 70413379

IUPAC3,7-dichloro-2,8-dimethylphenoxathiine
SMILESCc1cc2c(cc1Cl)Oc1cc(Cl)c(C)cc1S2
InChIInChI=1S/C14H10Cl2OS/c1-7-3-13-11(5-9(7)15)17-12-6-10(16)8(2)4-14(12)18-13/h3-6H,1-2H3
InChIKeyNTQKIRKHSCGGHT-UHFFFAOYSA-N
MW297.21 g/mol
LogP5.87
Rot. Bonds

About 3,7-dichloro-2,8-dimethylphenoxathiine

3,7-dichloro-2,8-dimethylphenoxathiine (PubChem CID 70413379) has the molecular formula C14H10Cl2OS and a molecular weight of 297.21 g/mol. Its IUPAC name is 3,7-dichloro-2,8-dimethylphenoxathiine.

Molecular Properties

Compound Name3,7-dichloro-2,8-dimethylphenoxathiine
PubChem CID70413379
Molecular FormulaC14H10Cl2OS
Molecular Weight297.21 g/mol
Exact Mass295.98
IUPAC Name3,7-dichloro-2,8-dimethylphenoxathiine
SMILESCc1cc2c(cc1Cl)Oc1cc(Cl)c(C)cc1S2
InChIInChI=1S/C14H10Cl2OS/c1-7-3-13-11(5-9(7)15)17-12-6-10(16)8(2)4-14(12)18-13/h3-6H,1-2H3
InChIKeyNTQKIRKHSCGGHT-UHFFFAOYSA-N
XLogP5.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.21
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,8-Dimethylphenoxathiin
CID 186060
2-Methylphenoxathiin
CID 138662
3-Chlorophenoxathiine
CID 458319
3,7-Dichloro-2-(trifluoromethyl)phenoxathiine
CID 67908916
8-Benzylsulfanyl-5-chloro-4,4-difluoro-2,3-dihydrochromene
CID 138520596
1,7-Dichlorophenoxathiin
CID 73782222
2-Chloro-8-methylphenoxathiine
CID 85966246
2-Ethyl phenoxathiin
CID 129724077
3,7-Dichlorophenoxathiine
CID 145925850
7-Chloro-2-methylphenoxathiine
CID 145925851
3-Chloro-7-methylphenoxathiine
CID 145925862
Phenoxathiin, 4-chloro-2,8-dimethyl-
CID 187904

Frequently Asked Questions

What is the IUPAC name of 3,7-dichloro-2,8-dimethylphenoxathiine?
The IUPAC name of 3,7-dichloro-2,8-dimethylphenoxathiine (CID 70413379) is 3,7-dichloro-2,8-dimethylphenoxathiine.
What is the SMILES notation for 3,7-dichloro-2,8-dimethylphenoxathiine?
The canonical SMILES for 3,7-dichloro-2,8-dimethylphenoxathiine is Cc1cc2c(cc1Cl)Oc1cc(Cl)c(C)cc1S2.
What is the InChIKey of 3,7-dichloro-2,8-dimethylphenoxathiine?
The InChIKey is NTQKIRKHSCGGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2OS/c1-7-3-13-11(5-9(7)15)17-12-6-10(16)8(2)4-14(12)18-13/h3-6H,1-2H3.
What are the key properties of 3,7-dichloro-2,8-dimethylphenoxathiine?
3,7-dichloro-2,8-dimethylphenoxathiine has a molecular weight of 297.21 g/mol, XLogP of 5.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dichloro-2,8-dimethylphenoxathiine is sourced from PubChem (CID 70413379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).