tert-butyl 2-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]acetate;tert-butyl 2-(4-sulfanylphenyl)acetate;4,6-dichloro-2-methylsulfonylpyrimidine

C33H36Cl4N4O6S3 — CID 158506271

IUPACtert-butyl 2-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]acetate;tert-butyl 2-(4-sulfanylphenyl)acetate;4,6-dichloro-2-methylsulfonylpyrimidine
SMILESCC(C)(C)OC(=O)Cc1ccc(S)cc1.CC(C)(C)OC(=O)Cc1ccc(Sc2nc(Cl)cc(Cl)n2)cc1.CS(=O)(=O)c1nc(Cl)cc(Cl)n1
InChIInChI=1S/C16H16Cl2N2O2S.C12H16O2S.C5H4Cl2N2O2S/c1-16(2,3)22-14(21)8-10-4-6-11(7-5-10)23-15-19-12(17)9-13(18)20-15;1-12(2,3)14-11(13)8-9-4-6-10(15)7-5-9;1-12(10,11)5-8-3(6)2-4(7)9-5/h4-7,9H,8H2,1-3H3;4-7,15H,8H2,1-3H3;2H,1H3
InChIKeyHKMQQMJBFIFELR-UHFFFAOYSA-N
MW822.69 g/mol
LogP8.87
Rot. Bonds7

About tert-butyl 2-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]acetate;tert-butyl 2-(4-sulfanylphenyl)acetate;4,6-dichloro-2-methylsulfonylpyrimidine

tert-butyl 2-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]acetate;tert-butyl 2-(4-sulfanylphenyl)acetate;4,6-dichloro-2-methylsulfonylpyrimidine (PubChem CID 158506271) has the molecular formula C33H36Cl4N4O6S3 and a molecular weight of 822.69 g/mol. Its IUPAC name is tert-butyl 2-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]acetate;tert-butyl 2-(4-sulfanylphenyl)acetate;4,6-dichloro-2-methylsulfonylpyrimidine.

Molecular Properties

Compound Nametert-butyl 2-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]acetate;tert-butyl 2-(4-sulfanylphenyl)acetate;4,6-dichloro-2-methylsulfonylpyrimidine
PubChem CID158506271
Molecular FormulaC33H36Cl4N4O6S3
Molecular Weight822.69 g/mol
Exact Mass820.06
IUPAC Nametert-butyl 2-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]acetate;tert-butyl 2-(4-sulfanylphenyl)acetate;4,6-dichloro-2-methylsulfonylpyrimidine
SMILESCC(C)(C)OC(=O)Cc1ccc(S)cc1.CC(C)(C)OC(=O)Cc1ccc(Sc2nc(Cl)cc(Cl)n2)cc1.CS(=O)(=O)c1nc(Cl)cc(Cl)n1
InChIInChI=1S/C16H16Cl2N2O2S.C12H16O2S.C5H4Cl2N2O2S/c1-16(2,3)22-14(21)8-10-4-6-11(7-5-10)23-15-19-12(17)9-13(18)20-15;1-12(2,3)14-11(13)8-9-4-6-10(15)7-5-9;1-12(10,11)5-8-3(6)2-4(7)9-5/h4-7,9H,8H2,1-3H3;4-7,15H,8H2,1-3H3;2H,1H3
InChIKeyHKMQQMJBFIFELR-UHFFFAOYSA-N
XLogP8.87
TPSA138.30 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.69
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]acetate;tert-butyl 2-(4-sulfanylphenyl)acetate;4,6-dichloro-2-methylsulfonylpyrimidine?
The IUPAC name of tert-butyl 2-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]acetate;tert-butyl 2-(4-sulfanylphenyl)acetate;4,6-dichloro-2-methylsulfonylpyrimidine (CID 158506271) is tert-butyl 2-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]acetate;tert-butyl 2-(4-sulfanylphenyl)acetate;4,6-dichloro-2-methylsulfonylpyrimidine.
What is the SMILES notation for tert-butyl 2-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]acetate;tert-butyl 2-(4-sulfanylphenyl)acetate;4,6-dichloro-2-methylsulfonylpyrimidine?
The canonical SMILES for tert-butyl 2-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]acetate;tert-butyl 2-(4-sulfanylphenyl)acetate;4,6-dichloro-2-methylsulfonylpyrimidine is CC(C)(C)OC(=O)Cc1ccc(S)cc1.CC(C)(C)OC(=O)Cc1ccc(Sc2nc(Cl)cc(Cl)n2)cc1.CS(=O)(=O)c1nc(Cl)cc(Cl)n1.
What is the InChIKey of tert-butyl 2-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]acetate;tert-butyl 2-(4-sulfanylphenyl)acetate;4,6-dichloro-2-methylsulfonylpyrimidine?
The InChIKey is HKMQQMJBFIFELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2O2S.C12H16O2S.C5H4Cl2N2O2S/c1-16(2,3)22-14(21)8-10-4-6-11(7-5-10)23-15-19-12(17)9-13(18)20-15;1-12(2,3)14-11(13)8-9-4-6-10(15)7-5-9;1-12(10,11)5-8-3(6)2-4(7)9-5/h4-7,9H,8H2,1-3H3;4-7,15H,8H2,1-3H3;2H,1H3.
What are the key properties of tert-butyl 2-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]acetate;tert-butyl 2-(4-sulfanylphenyl)acetate;4,6-dichloro-2-methylsulfonylpyrimidine?
tert-butyl 2-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]acetate;tert-butyl 2-(4-sulfanylphenyl)acetate;4,6-dichloro-2-methylsulfonylpyrimidine has a molecular weight of 822.69 g/mol, XLogP of 8.87, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]acetate;tert-butyl 2-(4-sulfanylphenyl)acetate;4,6-dichloro-2-methylsulfonylpyrimidine is sourced from PubChem (CID 158506271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).