3-[4-[3-(3-hydroxypropyl)naphthalen-1-yl]sulfanylnaphthalen-2-yl]propan-1-ol

C26H26O2S — CID 67282360

IUPAC3-[4-[3-(3-hydroxypropyl)naphthalen-1-yl]sulfanylnaphthalen-2-yl]propan-1-ol
SMILESOCCCc1cc(Sc2cc(CCCO)cc3ccccc23)c2ccccc2c1
InChIInChI=1S/C26H26O2S/c27-13-5-7-19-15-21-9-1-3-11-23(21)25(17-19)29-26-18-20(8-6-14-28)16-22-10-2-4-12-24(22)26/h1-4,9-12,15-18,27-28H,5-8,13-14H2
InChIKeyYDOQDMQYPBQIMM-UHFFFAOYSA-N
MW402.56 g/mol
LogP5.99
Rot. Bonds8

About 3-[4-[3-(3-hydroxypropyl)naphthalen-1-yl]sulfanylnaphthalen-2-yl]propan-1-ol

3-[4-[3-(3-hydroxypropyl)naphthalen-1-yl]sulfanylnaphthalen-2-yl]propan-1-ol (PubChem CID 67282360) has the molecular formula C26H26O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 3-[4-[3-(3-hydroxypropyl)naphthalen-1-yl]sulfanylnaphthalen-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[3-(3-hydroxypropyl)naphthalen-1-yl]sulfanylnaphthalen-2-yl]propan-1-ol
PubChem CID67282360
Molecular FormulaC26H26O2S
Molecular Weight402.56 g/mol
Exact Mass402.17
IUPAC Name3-[4-[3-(3-hydroxypropyl)naphthalen-1-yl]sulfanylnaphthalen-2-yl]propan-1-ol
SMILESOCCCc1cc(Sc2cc(CCCO)cc3ccccc23)c2ccccc2c1
InChIInChI=1S/C26H26O2S/c27-13-5-7-19-15-21-9-1-3-11-23(21)25(17-19)29-26-18-20(8-6-14-28)16-22-10-2-4-12-24(22)26/h1-4,9-12,15-18,27-28H,5-8,13-14H2
InChIKeyYDOQDMQYPBQIMM-UHFFFAOYSA-N
XLogP5.99
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(3-hydroxypropyl)naphthalen-1-yl]sulfanylnaphthalen-2-yl]propan-1-ol?
The IUPAC name of 3-[4-[3-(3-hydroxypropyl)naphthalen-1-yl]sulfanylnaphthalen-2-yl]propan-1-ol (CID 67282360) is 3-[4-[3-(3-hydroxypropyl)naphthalen-1-yl]sulfanylnaphthalen-2-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[3-(3-hydroxypropyl)naphthalen-1-yl]sulfanylnaphthalen-2-yl]propan-1-ol?
The canonical SMILES for 3-[4-[3-(3-hydroxypropyl)naphthalen-1-yl]sulfanylnaphthalen-2-yl]propan-1-ol is OCCCc1cc(Sc2cc(CCCO)cc3ccccc23)c2ccccc2c1.
What is the InChIKey of 3-[4-[3-(3-hydroxypropyl)naphthalen-1-yl]sulfanylnaphthalen-2-yl]propan-1-ol?
The InChIKey is YDOQDMQYPBQIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O2S/c27-13-5-7-19-15-21-9-1-3-11-23(21)25(17-19)29-26-18-20(8-6-14-28)16-22-10-2-4-12-24(22)26/h1-4,9-12,15-18,27-28H,5-8,13-14H2.
What are the key properties of 3-[4-[3-(3-hydroxypropyl)naphthalen-1-yl]sulfanylnaphthalen-2-yl]propan-1-ol?
3-[4-[3-(3-hydroxypropyl)naphthalen-1-yl]sulfanylnaphthalen-2-yl]propan-1-ol has a molecular weight of 402.56 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(3-hydroxypropyl)naphthalen-1-yl]sulfanylnaphthalen-2-yl]propan-1-ol is sourced from PubChem (CID 67282360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).