(3S)-N-[(2R)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,1-dioxothian-3-amine

C17H26FNO3S — CID 99851286

IUPAC(3S)-N-[(2R)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,1-dioxothian-3-amine
SMILESCC(C)(C)[C@H](COc1ccccc1F)N[C@H]1CCCS(=O)(=O)C1
InChIInChI=1S/C17H26FNO3S/c1-17(2,3)16(11-22-15-9-5-4-8-14(15)18)19-13-7-6-10-23(20,21)12-13/h4-5,8-9,13,16,19H,6-7,10-12H2,1-3H3/t13-,16-/m0/s1
InChIKeyWHIYJQSKEIGRME-BBRMVZONSA-N
MW343.46 g/mol
LogP2.79
Rot. Bonds5

About (3S)-N-[(2R)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,1-dioxothian-3-amine

(3S)-N-[(2R)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,1-dioxothian-3-amine (PubChem CID 99851286) has the molecular formula C17H26FNO3S and a molecular weight of 343.46 g/mol. Its IUPAC name is (3S)-N-[(2R)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound Name(3S)-N-[(2R)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,1-dioxothian-3-amine
PubChem CID99851286
Molecular FormulaC17H26FNO3S
Molecular Weight343.46 g/mol
Exact Mass343.16
IUPAC Name(3S)-N-[(2R)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,1-dioxothian-3-amine
SMILESCC(C)(C)[C@H](COc1ccccc1F)N[C@H]1CCCS(=O)(=O)C1
InChIInChI=1S/C17H26FNO3S/c1-17(2,3)16(11-22-15-9-5-4-8-14(15)18)19-13-7-6-10-23(20,21)12-13/h4-5,8-9,13,16,19H,6-7,10-12H2,1-3H3/t13-,16-/m0/s1
InChIKeyWHIYJQSKEIGRME-BBRMVZONSA-N
XLogP2.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[(2R)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,1-dioxothian-3-amine with MolForge

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Related Compounds

N-[1-(2,6-difluorophenyl)ethyl]-1,1-dioxothian-3-amine
CID 63922629
2-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenoxy)propanoic acid
CID 117238250
2,2-dichloro-N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]cyclopropane-1-carboxamide
CID 86940721
N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]thiomorpholine-4-carboxamide
CID 86941232
N-[1-(2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 43177596
N-(4-fluorophenyl)-1,1-dioxothian-3-amine
CID 63910257
N-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 63910450
(3R)-1,1-dioxo-N-propan-2-ylthian-3-amine
CID 176810874
N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-4-(morpholin-4-ylmethyl)piperidine-1-carboxamide
CID 86941219
1-cyclopentyl-N-ethyl-2-(2-fluorophenoxy)ethanamine
CID 113448545
N-[1-(3-fluorophenyl)propyl]-1,1-dioxothian-3-amine
CID 114871597
2-[(1,1-dioxothian-3-yl)amino]-N-(2-fluorophenyl)acetamide
CID 63924725

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2R)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,1-dioxothian-3-amine?
The IUPAC name of (3S)-N-[(2R)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,1-dioxothian-3-amine (CID 99851286) is (3S)-N-[(2R)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,1-dioxothian-3-amine.
What is the SMILES notation for (3S)-N-[(2R)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,1-dioxothian-3-amine?
The canonical SMILES for (3S)-N-[(2R)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,1-dioxothian-3-amine is CC(C)(C)[C@H](COc1ccccc1F)N[C@H]1CCCS(=O)(=O)C1.
What is the InChIKey of (3S)-N-[(2R)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,1-dioxothian-3-amine?
The InChIKey is WHIYJQSKEIGRME-BBRMVZONSA-N. The full InChI is InChI=1S/C17H26FNO3S/c1-17(2,3)16(11-22-15-9-5-4-8-14(15)18)19-13-7-6-10-23(20,21)12-13/h4-5,8-9,13,16,19H,6-7,10-12H2,1-3H3/t13-,16-/m0/s1.
What are the key properties of (3S)-N-[(2R)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,1-dioxothian-3-amine?
(3S)-N-[(2R)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,1-dioxothian-3-amine has a molecular weight of 343.46 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2R)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 99851286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).