2-[2-hydroxyethylsulfanyl-(2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethanol

C19H23NO3S2 — CID 171355305

IUPAC2-[2-hydroxyethylsulfanyl-(2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethanol
SMILESOCCSC(SCCO)c1ccc2c(c1)CCC(c1cccnc1)O2
InChIInChI=1S/C19H23NO3S2/c21-8-10-24-19(25-11-9-22)15-4-6-17-14(12-15)3-5-18(23-17)16-2-1-7-20-13-16/h1-2,4,6-7,12-13,18-19,21-22H,3,5,8-11H2
InChIKeyOJCVELZBBAMXPZ-UHFFFAOYSA-N
MW377.53 g/mol
LogP3.60
Rot. Bonds8

About 2-[2-hydroxyethylsulfanyl-(2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethanol

2-[2-hydroxyethylsulfanyl-(2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethanol (PubChem CID 171355305) has the molecular formula C19H23NO3S2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 2-[2-hydroxyethylsulfanyl-(2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethanol.

Molecular Properties

Compound Name2-[2-hydroxyethylsulfanyl-(2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethanol
PubChem CID171355305
Molecular FormulaC19H23NO3S2
Molecular Weight377.53 g/mol
Exact Mass377.11
IUPAC Name2-[2-hydroxyethylsulfanyl-(2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethanol
SMILESOCCSC(SCCO)c1ccc2c(c1)CCC(c1cccnc1)O2
InChIInChI=1S/C19H23NO3S2/c21-8-10-24-19(25-11-9-22)15-4-6-17-14(12-15)3-5-18(23-17)16-2-1-7-20-13-16/h1-2,4,6-7,12-13,18-19,21-22H,3,5,8-11H2
InChIKeyOJCVELZBBAMXPZ-UHFFFAOYSA-N
XLogP3.60
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethylsulfanyl-(2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethanol?
The IUPAC name of 2-[2-hydroxyethylsulfanyl-(2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethanol (CID 171355305) is 2-[2-hydroxyethylsulfanyl-(2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethanol.
What is the SMILES notation for 2-[2-hydroxyethylsulfanyl-(2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethanol?
The canonical SMILES for 2-[2-hydroxyethylsulfanyl-(2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethanol is OCCSC(SCCO)c1ccc2c(c1)CCC(c1cccnc1)O2.
What is the InChIKey of 2-[2-hydroxyethylsulfanyl-(2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethanol?
The InChIKey is OJCVELZBBAMXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S2/c21-8-10-24-19(25-11-9-22)15-4-6-17-14(12-15)3-5-18(23-17)16-2-1-7-20-13-16/h1-2,4,6-7,12-13,18-19,21-22H,3,5,8-11H2.
What are the key properties of 2-[2-hydroxyethylsulfanyl-(2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethanol?
2-[2-hydroxyethylsulfanyl-(2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethanol has a molecular weight of 377.53 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethylsulfanyl-(2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl)methyl]sulfanylethanol is sourced from PubChem (CID 171355305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).