1-(1,1-dimethoxypropan-2-ylsulfanyl)-4-fluorobenzene

C11H15FO2S — CID 165440460

IUPAC1-(1,1-dimethoxypropan-2-ylsulfanyl)-4-fluorobenzene
SMILESCOC(OC)C(C)Sc1ccc(F)cc1
InChIInChI=1S/C11H15FO2S/c1-8(11(13-2)14-3)15-10-6-4-9(12)5-7-10/h4-8,11H,1-3H3
InChIKeyHVNNXGRFMFLNCO-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.93
Rot. Bonds5

About 1-(1,1-dimethoxypropan-2-ylsulfanyl)-4-fluorobenzene

1-(1,1-dimethoxypropan-2-ylsulfanyl)-4-fluorobenzene (PubChem CID 165440460) has the molecular formula C11H15FO2S and a molecular weight of 230.30 g/mol. Its IUPAC name is 1-(1,1-dimethoxypropan-2-ylsulfanyl)-4-fluorobenzene.

Molecular Properties

Compound Name1-(1,1-dimethoxypropan-2-ylsulfanyl)-4-fluorobenzene
PubChem CID165440460
Molecular FormulaC11H15FO2S
Molecular Weight230.30 g/mol
Exact Mass230.08
IUPAC Name1-(1,1-dimethoxypropan-2-ylsulfanyl)-4-fluorobenzene
SMILESCOC(OC)C(C)Sc1ccc(F)cc1
InChIInChI=1S/C11H15FO2S/c1-8(11(13-2)14-3)15-10-6-4-9(12)5-7-10/h4-8,11H,1-3H3
InChIKeyHVNNXGRFMFLNCO-UHFFFAOYSA-N
XLogP2.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(1,1-dimethoxypropan-2-ylsulfanyl)-4-fluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-fluorophenyl)sulfanylpropanoic acid
CID 11820095
2-(4-fluorophenyl)sulfanyl-3-methylbutanenitrile
CID 66243820
1-(1,1-difluoro-2-methylpropyl)sulfanyl-4-fluorobenzene
CID 169302917
1-fluoro-4-[(2S)-1-methoxypropan-2-yl]benzene
CID 118373947
2-[(4-fluorophenyl)sulfanylmethyl]-1-methoxybutane-1,2-diol
CID 163489041
N-[(4-fluorophenyl)-phenylmethyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 60506189
1-(2,4-difluorophenyl)-2,2-dimethoxyethanamine
CID 79492526
2-(4-fluorophenyl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide
CID 42925540
N-[2-(4-fluorophenyl)sulfanylpropyl]-3-methylbutan-1-amine
CID 62583354
methyl (2R,3R)-2-amino-3-(4-chlorophenyl)sulfanylbutanoate
CID 99737731
(2S)-1-(4-fluorophenyl)sulfanylpropan-2-amine
CID 95436389
(2R)-2-(4-fluorophenyl)-2-methoxyacetonitrile
CID 95566900

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dimethoxypropan-2-ylsulfanyl)-4-fluorobenzene?
The IUPAC name of 1-(1,1-dimethoxypropan-2-ylsulfanyl)-4-fluorobenzene (CID 165440460) is 1-(1,1-dimethoxypropan-2-ylsulfanyl)-4-fluorobenzene.
What is the SMILES notation for 1-(1,1-dimethoxypropan-2-ylsulfanyl)-4-fluorobenzene?
The canonical SMILES for 1-(1,1-dimethoxypropan-2-ylsulfanyl)-4-fluorobenzene is COC(OC)C(C)Sc1ccc(F)cc1.
What is the InChIKey of 1-(1,1-dimethoxypropan-2-ylsulfanyl)-4-fluorobenzene?
The InChIKey is HVNNXGRFMFLNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FO2S/c1-8(11(13-2)14-3)15-10-6-4-9(12)5-7-10/h4-8,11H,1-3H3.
What are the key properties of 1-(1,1-dimethoxypropan-2-ylsulfanyl)-4-fluorobenzene?
1-(1,1-dimethoxypropan-2-ylsulfanyl)-4-fluorobenzene has a molecular weight of 230.30 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dimethoxypropan-2-ylsulfanyl)-4-fluorobenzene is sourced from PubChem (CID 165440460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).