[2,5-dichloro-3-(2,4-difluoro-3-methylanilino)sulfanylphenyl]methanol

C14H11Cl2F2NOS — CID 156833206

IUPAC[2,5-dichloro-3-(2,4-difluoro-3-methylanilino)sulfanylphenyl]methanol
SMILESCc1c(F)ccc(NSc2cc(Cl)cc(CO)c2Cl)c1F
InChIInChI=1S/C14H11Cl2F2NOS/c1-7-10(17)2-3-11(14(7)18)19-21-12-5-9(15)4-8(6-20)13(12)16/h2-5,19-20H,6H2,1H3
InChIKeyJTIVNHFQZQZFMI-UHFFFAOYSA-N
MW350.22 g/mol
LogP5.19
Rot. Bonds4

About [2,5-dichloro-3-(2,4-difluoro-3-methylanilino)sulfanylphenyl]methanol

[2,5-dichloro-3-(2,4-difluoro-3-methylanilino)sulfanylphenyl]methanol (PubChem CID 156833206) has the molecular formula C14H11Cl2F2NOS and a molecular weight of 350.22 g/mol. Its IUPAC name is [2,5-dichloro-3-(2,4-difluoro-3-methylanilino)sulfanylphenyl]methanol.

Molecular Properties

Compound Name[2,5-dichloro-3-(2,4-difluoro-3-methylanilino)sulfanylphenyl]methanol
PubChem CID156833206
Molecular FormulaC14H11Cl2F2NOS
Molecular Weight350.22 g/mol
Exact Mass348.99
IUPAC Name[2,5-dichloro-3-(2,4-difluoro-3-methylanilino)sulfanylphenyl]methanol
SMILESCc1c(F)ccc(NSc2cc(Cl)cc(CO)c2Cl)c1F
InChIInChI=1S/C14H11Cl2F2NOS/c1-7-10(17)2-3-11(14(7)18)19-21-12-5-9(15)4-8(6-20)13(12)16/h2-5,19-20H,6H2,1H3
InChIKeyJTIVNHFQZQZFMI-UHFFFAOYSA-N
XLogP5.19
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.22
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[6-[3-[[2,5-dichloro-3-(hydroxymethyl)phenyl]sulfanylamino]-2,6-difluorophenyl]quinazolin-2-yl]amino]propan-1-ol
CID 168723972
[3-[3-[(Z,3E)-6-amino-3-(aminomethylidene)-5-ethylhept-4-en-1-ynyl]-2,4-difluoroanilino]sulfanyl-2,5-dichlorophenyl]methanol
CID 138718281
2,4-difluoro-N-(3-fluoro-4-methylphenyl)sulfanyl-3-methylaniline;ethane
CID 156833126
3-bromo-N-(2,5-dichlorophenyl)sulfanyl-2,4-difluoroaniline
CID 156833236
2,4-difluoro-N,3-dimethylaniline
CID 134441747
(5-chloro-2-methylsulfanylphenyl)methanol
CID 83802070
N-(3-bromo-2,4-difluorophenyl)-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide
CID 176863719
[3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-5-chloro-2-methoxyphenyl]methanol
CID 172620811
5-[3-[[2,5-dichloro-3-(chloromethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 172620869
(6-chloro-3-fluoro-2-methylphenyl)methanol
CID 130839356
1-N-(4,5-dimethylthiophen-3-yl)sulfanyl-2,4-difluorobenzene-1,3-diamine;ethane
CID 166081433
3-(2-chloro-4-fluoro-3-methylanilino)propane-1,2-diol
CID 168594510

Frequently Asked Questions

What is the IUPAC name of [2,5-dichloro-3-(2,4-difluoro-3-methylanilino)sulfanylphenyl]methanol?
The IUPAC name of [2,5-dichloro-3-(2,4-difluoro-3-methylanilino)sulfanylphenyl]methanol (CID 156833206) is [2,5-dichloro-3-(2,4-difluoro-3-methylanilino)sulfanylphenyl]methanol.
What is the SMILES notation for [2,5-dichloro-3-(2,4-difluoro-3-methylanilino)sulfanylphenyl]methanol?
The canonical SMILES for [2,5-dichloro-3-(2,4-difluoro-3-methylanilino)sulfanylphenyl]methanol is Cc1c(F)ccc(NSc2cc(Cl)cc(CO)c2Cl)c1F.
What is the InChIKey of [2,5-dichloro-3-(2,4-difluoro-3-methylanilino)sulfanylphenyl]methanol?
The InChIKey is JTIVNHFQZQZFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2F2NOS/c1-7-10(17)2-3-11(14(7)18)19-21-12-5-9(15)4-8(6-20)13(12)16/h2-5,19-20H,6H2,1H3.
What are the key properties of [2,5-dichloro-3-(2,4-difluoro-3-methylanilino)sulfanylphenyl]methanol?
[2,5-dichloro-3-(2,4-difluoro-3-methylanilino)sulfanylphenyl]methanol has a molecular weight of 350.22 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dichloro-3-(2,4-difluoro-3-methylanilino)sulfanylphenyl]methanol is sourced from PubChem (CID 156833206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).