4-(thian-1-ium-1-yl)naphthalen-1-ol

C15H17OS+ — CID 20589026

IUPAC4-(thian-1-ium-1-yl)naphthalen-1-ol
SMILESOc1ccc([S+]2CCCCC2)c2ccccc12
InChIInChI=1S/C15H16OS/c16-14-8-9-15(17-10-4-1-5-11-17)13-7-3-2-6-12(13)14/h2-3,6-9H,1,4-5,10-11H2/p+1
InChIKeyVWDQQWMJANCDBB-UHFFFAOYSA-O
MW245.37 g/mol
LogP3.71
Rot. Bonds1

About 4-(thian-1-ium-1-yl)naphthalen-1-ol

4-(thian-1-ium-1-yl)naphthalen-1-ol (PubChem CID 20589026) has the molecular formula C15H17OS+ and a molecular weight of 245.37 g/mol. Its IUPAC name is 4-(thian-1-ium-1-yl)naphthalen-1-ol.

Molecular Properties

Compound Name4-(thian-1-ium-1-yl)naphthalen-1-ol
PubChem CID20589026
Molecular FormulaC15H17OS+
Molecular Weight245.37 g/mol
Exact Mass245.10
IUPAC Name4-(thian-1-ium-1-yl)naphthalen-1-ol
SMILESOc1ccc([S+]2CCCCC2)c2ccccc12
InChIInChI=1S/C15H16OS/c16-14-8-9-15(17-10-4-1-5-11-17)13-7-3-2-6-12(13)14/h2-3,6-9H,1,4-5,10-11H2/p+1
InChIKeyVWDQQWMJANCDBB-UHFFFAOYSA-O
XLogP3.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

4,4'-Thiobis(2,5-xylenol)
CID 15800931
4-Hydroxy-2,3-dimethylphenyl thiocyanate
CID 221613
Zqsolxqzozonex-uhfffaoysa-
CID 1077196
4-(4-Hydroxyphenyl)sulfonylnaphthalen-1-ol
CID 16226213
4-(4-Hydroxyphenyl)sulfanylnaphthalen-1-ol
CID 16226629
4-Hydroxynaphthalen-1-yl thiocyanate
CID 221030
4,4-dimethyl-3,4-dihydro-2H-1-benzothiopyran-6-ol
CID 19834253
2-Benzyl-4-methanesulfonyl-naphthalen-1-ol
CID 14854925
(2S,3R,4S,5R)-2-(4-hydroxynaphthalen-1-yl)sulfanyloxane-3,4,5-triol
CID 44434399
(2S,3R,4S,5R)-2-(5-hydroxynaphthalen-1-yl)sulfanyloxane-3,4,5-triol
CID 44434400
(2S,3R,4S,5R)-2-(8-hydroxynaphthalen-1-yl)sulfanyloxane-3,4,5-triol
CID 44434401
4-(Trifluoromethylsulfanyl)naphthalen-1-ol
CID 104022861

Frequently Asked Questions

What is the IUPAC name of 4-(thian-1-ium-1-yl)naphthalen-1-ol?
The IUPAC name of 4-(thian-1-ium-1-yl)naphthalen-1-ol (CID 20589026) is 4-(thian-1-ium-1-yl)naphthalen-1-ol.
What is the SMILES notation for 4-(thian-1-ium-1-yl)naphthalen-1-ol?
The canonical SMILES for 4-(thian-1-ium-1-yl)naphthalen-1-ol is Oc1ccc([S+]2CCCCC2)c2ccccc12.
What is the InChIKey of 4-(thian-1-ium-1-yl)naphthalen-1-ol?
The InChIKey is VWDQQWMJANCDBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16OS/c16-14-8-9-15(17-10-4-1-5-11-17)13-7-3-2-6-12(13)14/h2-3,6-9H,1,4-5,10-11H2/p+1.
What are the key properties of 4-(thian-1-ium-1-yl)naphthalen-1-ol?
4-(thian-1-ium-1-yl)naphthalen-1-ol has a molecular weight of 245.37 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thian-1-ium-1-yl)naphthalen-1-ol is sourced from PubChem (CID 20589026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).