4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ene-1-thiol

C10H12FNOS — CID 170478403

IUPAC4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ene-1-thiol
SMILESCOc1ncc(F)cc1C=CCCS
InChIInChI=1S/C10H12FNOS/c1-13-10-8(4-2-3-5-14)6-9(11)7-12-10/h2,4,6-7,14H,3,5H2,1H3
InChIKeyVAQGEMONOJLNSL-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.56
Rot. Bonds4

About 4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ene-1-thiol

4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ene-1-thiol (PubChem CID 170478403) has the molecular formula C10H12FNOS and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ene-1-thiol
PubChem CID170478403
Molecular FormulaC10H12FNOS
Molecular Weight213.28 g/mol
Exact Mass213.06
IUPAC Name4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ene-1-thiol
SMILESCOc1ncc(F)cc1C=CCCS
InChIInChI=1S/C10H12FNOS/c1-13-10-8(4-2-3-5-14)6-9(11)7-12-10/h2,4,6-7,14H,3,5H2,1H3
InChIKeyVAQGEMONOJLNSL-UHFFFAOYSA-N
XLogP2.56
TPSA22.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-(5-fluoro-2-methoxy-3-pyridinyl)prop-2-en-1-amine
CID 169463640
4-(5-fluoro-2-methoxy-3-pyridinyl)-N-methylbut-3-en-1-amine
CID 170495839
N-[3-(5-fluoro-2-methoxy-3-pyridinyl)prop-2-enyl]acetamide
CID 169465531
tert-butyl N-[4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-enyl]carbamate
CID 170490540
4-(3,5-difluoro-2-methoxyphenyl)but-3-ene-1-thiol
CID 170478645
methyl 3-(5-fluoro-2-methoxy-3-pyridinyl)prop-2-enoate
CID 169479055
4-(2,4-dimethoxypyrimidin-5-yl)but-3-ene-1-thiol
CID 170478677
3-(5-fluoro-2-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803165
4-(6-methoxy-5-nitro-3-pyridinyl)but-3-ene-1-thiol
CID 170478942
3-(3-bromoprop-1-enyl)-5-chloro-2-methoxypyridine
CID 169475561
4-(2,4,5-trifluorophenyl)but-3-ene-1-thiol
CID 170478114
3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-ol
CID 169454116

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ene-1-thiol?
The IUPAC name of 4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ene-1-thiol (CID 170478403) is 4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ene-1-thiol?
The canonical SMILES for 4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ene-1-thiol is COc1ncc(F)cc1C=CCCS.
What is the InChIKey of 4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ene-1-thiol?
The InChIKey is VAQGEMONOJLNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNOS/c1-13-10-8(4-2-3-5-14)6-9(11)7-12-10/h2,4,6-7,14H,3,5H2,1H3.
What are the key properties of 4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ene-1-thiol?
4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ene-1-thiol has a molecular weight of 213.28 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ene-1-thiol is sourced from PubChem (CID 170478403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).