2-chloro-4,6-bis[(4-chlorophenyl)sulfanyl]pyrimidine

C16H9Cl3N2S2 — CID 11133121

IUPAC2-chloro-4,6-bis[(4-chlorophenyl)sulfanyl]pyrimidine
SMILESClc1ccc(Sc2cc(Sc3ccc(Cl)cc3)nc(Cl)n2)cc1
InChIInChI=1S/C16H9Cl3N2S2/c17-10-1-5-12(6-2-10)22-14-9-15(21-16(19)20-14)23-13-7-3-11(18)4-8-13/h1-9H
InChIKeyTUBDAAOHEDBOSV-UHFFFAOYSA-N
MW399.76 g/mol
LogP6.74
Rot. Bonds4

About 2-chloro-4,6-bis[(4-chlorophenyl)sulfanyl]pyrimidine

2-chloro-4,6-bis[(4-chlorophenyl)sulfanyl]pyrimidine (PubChem CID 11133121) has the molecular formula C16H9Cl3N2S2 and a molecular weight of 399.76 g/mol. Its IUPAC name is 2-chloro-4,6-bis[(4-chlorophenyl)sulfanyl]pyrimidine.

Molecular Properties

Compound Name2-chloro-4,6-bis[(4-chlorophenyl)sulfanyl]pyrimidine
PubChem CID11133121
Molecular FormulaC16H9Cl3N2S2
Molecular Weight399.76 g/mol
Exact Mass397.93
IUPAC Name2-chloro-4,6-bis[(4-chlorophenyl)sulfanyl]pyrimidine
SMILESClc1ccc(Sc2cc(Sc3ccc(Cl)cc3)nc(Cl)n2)cc1
InChIInChI=1S/C16H9Cl3N2S2/c17-10-1-5-12(6-2-10)22-14-9-15(21-16(19)20-14)23-13-7-3-11(18)4-8-13/h1-9H
InChIKeyTUBDAAOHEDBOSV-UHFFFAOYSA-N
XLogP6.74
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.76
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-Chlorophenyl)sulfanyl-6-[(4-chlorophenyl)sulfonylmethyl]-2-methylpyrimidine
CID 1479463
(6-((4-Chlorophenyl)sulfanyl)-2-methyl-4-pyrimidinyl)methyl phenyl sulfone
CID 1479464
4-(2-Chlorophenyl)sulfanyl-6-[(4-chlorophenyl)sulfonylmethyl]-2-methylpyrimidine
CID 1479476
Pyrimidine, 2-(p-chlorophenylthio)-
CID 141302
4-Chloro-6-[(4-fluorophenyl)sulfanyl]-2-pyrimidinamine
CID 1484267
6-(4-Chlorophenyl)sulfanylpyrimidine-2,4-diamine
CID 318047
2-Bromo-4-chloro-6-phenylsulfanylpyrimidine
CID 102521386
4,6-Bis(phenylsulfanyl)-2-pyrimidinamine
CID 1484541
4,6-Bis[(4-chlorophenyl)sulfanyl]pyrimidin-2-amine
CID 74765921
4,6-Bis[(4-fluorophenyl)sulfanyl]-2-methylpyrimidine
CID 21256779
4-Chloro-6-(4-fluorophenyl)sulfanylpyrimidine
CID 60726270
2-Chloro-5-fluoro-4,6-bis(phenylsulfanyl)pyrimidine
CID 87209977

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-bis[(4-chlorophenyl)sulfanyl]pyrimidine?
The IUPAC name of 2-chloro-4,6-bis[(4-chlorophenyl)sulfanyl]pyrimidine (CID 11133121) is 2-chloro-4,6-bis[(4-chlorophenyl)sulfanyl]pyrimidine.
What is the SMILES notation for 2-chloro-4,6-bis[(4-chlorophenyl)sulfanyl]pyrimidine?
The canonical SMILES for 2-chloro-4,6-bis[(4-chlorophenyl)sulfanyl]pyrimidine is Clc1ccc(Sc2cc(Sc3ccc(Cl)cc3)nc(Cl)n2)cc1.
What is the InChIKey of 2-chloro-4,6-bis[(4-chlorophenyl)sulfanyl]pyrimidine?
The InChIKey is TUBDAAOHEDBOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl3N2S2/c17-10-1-5-12(6-2-10)22-14-9-15(21-16(19)20-14)23-13-7-3-11(18)4-8-13/h1-9H.
What are the key properties of 2-chloro-4,6-bis[(4-chlorophenyl)sulfanyl]pyrimidine?
2-chloro-4,6-bis[(4-chlorophenyl)sulfanyl]pyrimidine has a molecular weight of 399.76 g/mol, XLogP of 6.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,6-bis[(4-chlorophenyl)sulfanyl]pyrimidine is sourced from PubChem (CID 11133121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).