2-[4-[6-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-4-yl]phenyl]sulfanylethanol

C20H20N2O2S2 — CID 10022923

IUPAC2-[4-[6-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-4-yl]phenyl]sulfanylethanol
SMILESOCCSc1ccc(-c2cc(-c3ccc(SCCO)cc3)ncn2)cc1
InChIInChI=1S/C20H20N2O2S2/c23-9-11-25-17-5-1-15(2-6-17)19-13-20(22-14-21-19)16-3-7-18(8-4-16)26-12-10-24/h1-8,13-14,23-24H,9-12H2
InChIKeyVCCPTDPINGVFOP-UHFFFAOYSA-N
MW384.53 g/mol
LogP3.98
Rot. Bonds8

About 2-[4-[6-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-4-yl]phenyl]sulfanylethanol

2-[4-[6-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-4-yl]phenyl]sulfanylethanol (PubChem CID 10022923) has the molecular formula C20H20N2O2S2 and a molecular weight of 384.53 g/mol. Its IUPAC name is 2-[4-[6-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-4-yl]phenyl]sulfanylethanol.

Molecular Properties

Compound Name2-[4-[6-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-4-yl]phenyl]sulfanylethanol
PubChem CID10022923
Molecular FormulaC20H20N2O2S2
Molecular Weight384.53 g/mol
Exact Mass384.10
IUPAC Name2-[4-[6-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-4-yl]phenyl]sulfanylethanol
SMILESOCCSc1ccc(-c2cc(-c3ccc(SCCO)cc3)ncn2)cc1
InChIInChI=1S/C20H20N2O2S2/c23-9-11-25-17-5-1-15(2-6-17)19-13-20(22-14-21-19)16-3-7-18(8-4-16)26-12-10-24/h1-8,13-14,23-24H,9-12H2
InChIKeyVCCPTDPINGVFOP-UHFFFAOYSA-N
XLogP3.98
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-4-yl]phenyl]sulfanylethanol?
The IUPAC name of 2-[4-[6-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-4-yl]phenyl]sulfanylethanol (CID 10022923) is 2-[4-[6-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-4-yl]phenyl]sulfanylethanol.
What is the SMILES notation for 2-[4-[6-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-4-yl]phenyl]sulfanylethanol?
The canonical SMILES for 2-[4-[6-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-4-yl]phenyl]sulfanylethanol is OCCSc1ccc(-c2cc(-c3ccc(SCCO)cc3)ncn2)cc1.
What is the InChIKey of 2-[4-[6-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-4-yl]phenyl]sulfanylethanol?
The InChIKey is VCCPTDPINGVFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S2/c23-9-11-25-17-5-1-15(2-6-17)19-13-20(22-14-21-19)16-3-7-18(8-4-16)26-12-10-24/h1-8,13-14,23-24H,9-12H2.
What are the key properties of 2-[4-[6-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-4-yl]phenyl]sulfanylethanol?
2-[4-[6-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-4-yl]phenyl]sulfanylethanol has a molecular weight of 384.53 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-4-yl]phenyl]sulfanylethanol is sourced from PubChem (CID 10022923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).