6-fluoro-5-prop-1-ynyl-4-sulfanylnaphthalen-2-ol

C13H9FOS — CID 170081321

IUPAC6-fluoro-5-prop-1-ynyl-4-sulfanylnaphthalen-2-ol
SMILESCC#Cc1c(F)ccc2cc(O)cc(S)c12
InChIInChI=1S/C13H9FOS/c1-2-3-10-11(14)5-4-8-6-9(15)7-12(16)13(8)10/h4-7,15-16H,1H3
InChIKeyJNCKPVJQDARFBZ-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.34
Rot. Bonds

About 6-fluoro-5-prop-1-ynyl-4-sulfanylnaphthalen-2-ol

6-fluoro-5-prop-1-ynyl-4-sulfanylnaphthalen-2-ol (PubChem CID 170081321) has the molecular formula C13H9FOS and a molecular weight of 232.28 g/mol. Its IUPAC name is 6-fluoro-5-prop-1-ynyl-4-sulfanylnaphthalen-2-ol.

Molecular Properties

Compound Name6-fluoro-5-prop-1-ynyl-4-sulfanylnaphthalen-2-ol
PubChem CID170081321
Molecular FormulaC13H9FOS
Molecular Weight232.28 g/mol
Exact Mass232.04
IUPAC Name6-fluoro-5-prop-1-ynyl-4-sulfanylnaphthalen-2-ol
SMILESCC#Cc1c(F)ccc2cc(O)cc(S)c12
InChIInChI=1S/C13H9FOS/c1-2-3-10-11(14)5-4-8-6-9(15)7-12(16)13(8)10/h4-7,15-16H,1H3
InChIKeyJNCKPVJQDARFBZ-UHFFFAOYSA-N
XLogP3.34
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-4-propan-2-yl-5-prop-1-ynylnaphthalen-2-ol
CID 170081699
2-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3-dioxolane
CID 176739878
4-amino-5,6-difluoronaphthalen-2-ol
CID 164921931
4-amino-5-bromo-6-fluoronaphthalen-2-ol
CID 176974538
5-ethynyl-6-fluoronaphthalen-2-ol;dihydrochloride
CID 175839598
4-tert-butyl-5-ethyl-6-fluoronaphthalen-2-ol
CID 169009475
4-tert-butyl-5-cyclopropyl-6-fluoronaphthalen-2-ol
CID 170107153
CID 172634640
CID 172634640
(8-fluoro-3-hydroxynaphthalen-1-yl)boronic acid
CID 175338893
3,5-difluoro-4-sulfanylphenol
CID 45090767
7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one
CID 175812664
5-chloro-6-fluoro-4-methylnaphthalene-2-thiol;ethane
CID 178161531

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-prop-1-ynyl-4-sulfanylnaphthalen-2-ol?
The IUPAC name of 6-fluoro-5-prop-1-ynyl-4-sulfanylnaphthalen-2-ol (CID 170081321) is 6-fluoro-5-prop-1-ynyl-4-sulfanylnaphthalen-2-ol.
What is the SMILES notation for 6-fluoro-5-prop-1-ynyl-4-sulfanylnaphthalen-2-ol?
The canonical SMILES for 6-fluoro-5-prop-1-ynyl-4-sulfanylnaphthalen-2-ol is CC#Cc1c(F)ccc2cc(O)cc(S)c12.
What is the InChIKey of 6-fluoro-5-prop-1-ynyl-4-sulfanylnaphthalen-2-ol?
The InChIKey is JNCKPVJQDARFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FOS/c1-2-3-10-11(14)5-4-8-6-9(15)7-12(16)13(8)10/h4-7,15-16H,1H3.
What are the key properties of 6-fluoro-5-prop-1-ynyl-4-sulfanylnaphthalen-2-ol?
6-fluoro-5-prop-1-ynyl-4-sulfanylnaphthalen-2-ol has a molecular weight of 232.28 g/mol, XLogP of 3.34, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-prop-1-ynyl-4-sulfanylnaphthalen-2-ol is sourced from PubChem (CID 170081321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).