[1-[[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanylmethyl]cyclobutyl]methanol

C16H17ClN2OS — CID 11151377

IUPAC[1-[[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanylmethyl]cyclobutyl]methanol
SMILESOCC1(CSc2nccc(-c3ccc(Cl)cc3)n2)CCC1
InChIInChI=1S/C16H17ClN2OS/c17-13-4-2-12(3-5-13)14-6-9-18-15(19-14)21-11-16(10-20)7-1-8-16/h2-6,9,20H,1,7-8,10-11H2
InChIKeyPBHHOOOUVPEPIS-UHFFFAOYSA-N
MW320.85 g/mol
LogP4.05
Rot. Bonds5

About [1-[[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanylmethyl]cyclobutyl]methanol

[1-[[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanylmethyl]cyclobutyl]methanol (PubChem CID 11151377) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is [1-[[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanylmethyl]cyclobutyl]methanol.

Molecular Properties

Compound Name[1-[[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanylmethyl]cyclobutyl]methanol
PubChem CID11151377
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name[1-[[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanylmethyl]cyclobutyl]methanol
SMILESOCC1(CSc2nccc(-c3ccc(Cl)cc3)n2)CCC1
InChIInChI=1S/C16H17ClN2OS/c17-13-4-2-12(3-5-13)14-6-9-18-15(19-14)21-11-16(10-20)7-1-8-16/h2-6,9,20H,1,7-8,10-11H2
InChIKeyPBHHOOOUVPEPIS-UHFFFAOYSA-N
XLogP4.05
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanylmethyl]cyclobutyl]methanol?
The IUPAC name of [1-[[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanylmethyl]cyclobutyl]methanol (CID 11151377) is [1-[[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanylmethyl]cyclobutyl]methanol.
What is the SMILES notation for [1-[[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanylmethyl]cyclobutyl]methanol?
The canonical SMILES for [1-[[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanylmethyl]cyclobutyl]methanol is OCC1(CSc2nccc(-c3ccc(Cl)cc3)n2)CCC1.
What is the InChIKey of [1-[[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanylmethyl]cyclobutyl]methanol?
The InChIKey is PBHHOOOUVPEPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c17-13-4-2-12(3-5-13)14-6-9-18-15(19-14)21-11-16(10-20)7-1-8-16/h2-6,9,20H,1,7-8,10-11H2.
What are the key properties of [1-[[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanylmethyl]cyclobutyl]methanol?
[1-[[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanylmethyl]cyclobutyl]methanol has a molecular weight of 320.85 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanylmethyl]cyclobutyl]methanol is sourced from PubChem (CID 11151377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).