5-chloro-6-fluoro-4-methylnaphthalene-2-thiol;ethane

C13H14ClFS — CID 178161531

IUPAC5-chloro-6-fluoro-4-methylnaphthalene-2-thiol;ethane
SMILESCC.Cc1cc(S)cc2ccc(F)c(Cl)c12
InChIInChI=1S/C11H8ClFS.C2H6/c1-6-4-8(14)5-7-2-3-9(13)11(12)10(6)7;1-2/h2-5,14H,1H3;1-2H3
InChIKeyXOZZHLJDNRPVPC-UHFFFAOYSA-N
MW256.77 g/mol
LogP5.26
Rot. Bonds

About 5-chloro-6-fluoro-4-methylnaphthalene-2-thiol;ethane

5-chloro-6-fluoro-4-methylnaphthalene-2-thiol;ethane (PubChem CID 178161531) has the molecular formula C13H14ClFS and a molecular weight of 256.77 g/mol. Its IUPAC name is 5-chloro-6-fluoro-4-methylnaphthalene-2-thiol;ethane.

Molecular Properties

Compound Name5-chloro-6-fluoro-4-methylnaphthalene-2-thiol;ethane
PubChem CID178161531
Molecular FormulaC13H14ClFS
Molecular Weight256.77 g/mol
Exact Mass256.05
IUPAC Name5-chloro-6-fluoro-4-methylnaphthalene-2-thiol;ethane
SMILESCC.Cc1cc(S)cc2ccc(F)c(Cl)c12
InChIInChI=1S/C11H8ClFS.C2H6/c1-6-4-8(14)5-7-2-3-9(13)11(12)10(6)7;1-2/h2-5,14H,1H3;1-2H3
InChIKeyXOZZHLJDNRPVPC-UHFFFAOYSA-N
XLogP5.26
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.77
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-fluoro-3-methylbenzenethiol
CID 118991446
(8-chloro-7-fluoronaphthalen-1-yl)-trimethylstannane
CID 155630128
6,7-dimethylnaphthalene-2-thiol;ethane
CID 143677579
8-chloro-7-fluoronaphthalen-1-ol
CID 139451208
(3-chloro-4-fluoro-2-methylphenyl)phosphane
CID 178005191
5-fluoro-4-methyl-2-phosphanylbenzenethiol
CID 144704410
2-chloro-1-fluoro-3-iodo-4-methylbenzene
CID 130951000
ethane;5-ethyl-6-fluoro-4-methylnaphthalen-2-amine
CID 170624117
8-tert-butyl-1-chloro-2-fluoronaphthalene
CID 155794339
2-chloro-8-ethynyl-7-fluoro-3-methyl-1-propan-2-ylnaphthalene
CID 178101533
4-chloro-1-methyl-2-methylsulfanylbenzene;ethane
CID 177366808
1,3-dichloro-4-fluoro-2-methylbenzene
CID 11830014

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-4-methylnaphthalene-2-thiol;ethane?
The IUPAC name of 5-chloro-6-fluoro-4-methylnaphthalene-2-thiol;ethane (CID 178161531) is 5-chloro-6-fluoro-4-methylnaphthalene-2-thiol;ethane.
What is the SMILES notation for 5-chloro-6-fluoro-4-methylnaphthalene-2-thiol;ethane?
The canonical SMILES for 5-chloro-6-fluoro-4-methylnaphthalene-2-thiol;ethane is CC.Cc1cc(S)cc2ccc(F)c(Cl)c12.
What is the InChIKey of 5-chloro-6-fluoro-4-methylnaphthalene-2-thiol;ethane?
The InChIKey is XOZZHLJDNRPVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFS.C2H6/c1-6-4-8(14)5-7-2-3-9(13)11(12)10(6)7;1-2/h2-5,14H,1H3;1-2H3.
What are the key properties of 5-chloro-6-fluoro-4-methylnaphthalene-2-thiol;ethane?
5-chloro-6-fluoro-4-methylnaphthalene-2-thiol;ethane has a molecular weight of 256.77 g/mol, XLogP of 5.26, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-4-methylnaphthalene-2-thiol;ethane is sourced from PubChem (CID 178161531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).