3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutan-1-ol

C16H19ClN2O3S — CID 67842640

IUPAC3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutan-1-ol
SMILESCOc1cc(OC)nc(SC(CO)C(C)c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H19ClN2O3S/c1-10(11-4-6-12(17)7-5-11)13(9-20)23-16-18-14(21-2)8-15(19-16)22-3/h4-8,10,13,20H,9H2,1-3H3
InChIKeyMOKSYIUQJHGTMQ-UHFFFAOYSA-N
MW354.86 g/mol
LogP3.40
Rot. Bonds7

About 3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutan-1-ol

3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutan-1-ol (PubChem CID 67842640) has the molecular formula C16H19ClN2O3S and a molecular weight of 354.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutan-1-ol.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutan-1-ol
PubChem CID67842640
Molecular FormulaC16H19ClN2O3S
Molecular Weight354.86 g/mol
Exact Mass354.08
IUPAC Name3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutan-1-ol
SMILESCOc1cc(OC)nc(SC(CO)C(C)c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H19ClN2O3S/c1-10(11-4-6-12(17)7-5-11)13(9-20)23-16-18-14(21-2)8-15(19-16)22-3/h4-8,10,13,20H,9H2,1-3H3
InChIKeyMOKSYIUQJHGTMQ-UHFFFAOYSA-N
XLogP3.40
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutan-1-ol?
The IUPAC name of 3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutan-1-ol (CID 67842640) is 3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutan-1-ol.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutan-1-ol?
The canonical SMILES for 3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutan-1-ol is COc1cc(OC)nc(SC(CO)C(C)c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutan-1-ol?
The InChIKey is MOKSYIUQJHGTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O3S/c1-10(11-4-6-12(17)7-5-11)13(9-20)23-16-18-14(21-2)8-15(19-16)22-3/h4-8,10,13,20H,9H2,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutan-1-ol?
3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutan-1-ol has a molecular weight of 354.86 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutan-1-ol is sourced from PubChem (CID 67842640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).