(2S)-2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol

C13H18FNO3S — CID 104980580

IUPAC(2S)-2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol
SMILESCC[C@@H](CO)NC1CCS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C13H18FNO3S/c1-2-10(8-16)15-12-5-6-19(17,18)13-4-3-9(14)7-11(12)13/h3-4,7,10,12,15-16H,2,5-6,8H2,1H3/t10-,12?/m0/s1
InChIKeyCPQQHPYJDDYDQN-NUHJPDEHSA-N
MW287.36 g/mol
LogP1.40
Rot. Bonds4

About (2S)-2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol

(2S)-2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol (PubChem CID 104980580) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is (2S)-2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol
PubChem CID104980580
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC Name(2S)-2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol
SMILESCC[C@@H](CO)NC1CCS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C13H18FNO3S/c1-2-10(8-16)15-12-5-6-19(17,18)13-4-3-9(14)7-11(12)13/h3-4,7,10,12,15-16H,2,5-6,8H2,1H3/t10-,12?/m0/s1
InChIKeyCPQQHPYJDDYDQN-NUHJPDEHSA-N
XLogP1.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

N-(3-ethylpentan-2-yl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 63842929
6-fluoro-N-(4-methylpentan-2-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43440318
(2R)-2-[(6-fluoro-2,3-dihydro-1H-inden-1-yl)amino]butan-1-ol
CID 103922385
3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propane-1,2-diol
CID 66175877
6-fluoro-1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 106282275
6-fluoro-1,1-dioxo-N-[(1S)-1-thiophen-2-ylethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 81391429
(2S)-2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]butan-1-ol
CID 104980476
3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol
CID 43382134
3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-2,2-dimethylpropanamide
CID 104925276
6-fluoro-1,1-dioxo-N-(2-propan-2-yloxyethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 104759339
6-fluoro-1,1-dioxo-N-(3-propoxypropyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 82941544
2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]cyclohexan-1-ol
CID 62360131

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol?
The IUPAC name of (2S)-2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol (CID 104980580) is (2S)-2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol.
What is the SMILES notation for (2S)-2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol?
The canonical SMILES for (2S)-2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol is CC[C@@H](CO)NC1CCS(=O)(=O)c2ccc(F)cc21.
What is the InChIKey of (2S)-2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol?
The InChIKey is CPQQHPYJDDYDQN-NUHJPDEHSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-2-10(8-16)15-12-5-6-19(17,18)13-4-3-9(14)7-11(12)13/h3-4,7,10,12,15-16H,2,5-6,8H2,1H3/t10-,12?/m0/s1.
What are the key properties of (2S)-2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol?
(2S)-2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol has a molecular weight of 287.36 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol is sourced from PubChem (CID 104980580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).