4-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]naphthalen-1-ol

C15H17NOS — CID 102820464

IUPAC4-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]naphthalen-1-ol
SMILESOc1ccc(SC[C@@H]2CCCN2)c2ccccc12
InChIInChI=1S/C15H17NOS/c17-14-7-8-15(13-6-2-1-5-12(13)14)18-10-11-4-3-9-16-11/h1-2,5-8,11,16-17H,3-4,9-10H2/t11-/m0/s1
InChIKeyULODDGZXNFHLJU-NSHDSACASA-N
MW259.37 g/mol
LogP3.39
Rot. Bonds3

About 4-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]naphthalen-1-ol

4-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]naphthalen-1-ol (PubChem CID 102820464) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is 4-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]naphthalen-1-ol.

Molecular Properties

Compound Name4-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]naphthalen-1-ol
PubChem CID102820464
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name4-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]naphthalen-1-ol
SMILESOc1ccc(SC[C@@H]2CCCN2)c2ccccc12
InChIInChI=1S/C15H17NOS/c17-14-7-8-15(13-6-2-1-5-12(13)14)18-10-11-4-3-9-16-11/h1-2,5-8,11,16-17H,3-4,9-10H2/t11-/m0/s1
InChIKeyULODDGZXNFHLJU-NSHDSACASA-N
XLogP3.39
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]naphthalen-1-ol?
The IUPAC name of 4-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]naphthalen-1-ol (CID 102820464) is 4-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]naphthalen-1-ol.
What is the SMILES notation for 4-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]naphthalen-1-ol?
The canonical SMILES for 4-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]naphthalen-1-ol is Oc1ccc(SC[C@@H]2CCCN2)c2ccccc12.
What is the InChIKey of 4-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]naphthalen-1-ol?
The InChIKey is ULODDGZXNFHLJU-NSHDSACASA-N. The full InChI is InChI=1S/C15H17NOS/c17-14-7-8-15(13-6-2-1-5-12(13)14)18-10-11-4-3-9-16-11/h1-2,5-8,11,16-17H,3-4,9-10H2/t11-/m0/s1.
What are the key properties of 4-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]naphthalen-1-ol?
4-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]naphthalen-1-ol has a molecular weight of 259.37 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]naphthalen-1-ol is sourced from PubChem (CID 102820464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).