(3S)-N-[2-(3-fluorophenyl)-2-methylpropyl]-1,1-dioxothian-3-amine

C15H22FNO2S — CID 164641567

IUPAC(3S)-N-[2-(3-fluorophenyl)-2-methylpropyl]-1,1-dioxothian-3-amine
SMILESCC(C)(CN[C@H]1CCCS(=O)(=O)C1)c1cccc(F)c1
InChIInChI=1S/C15H22FNO2S/c1-15(2,12-5-3-6-13(16)9-12)11-17-14-7-4-8-20(18,19)10-14/h3,5-6,9,14,17H,4,7-8,10-11H2,1-2H3/t14-/m0/s1
InChIKeyQBHCEMUQPUXFQZ-AWEZNQCLSA-N
MW299.41 g/mol
LogP2.27
Rot. Bonds4

About (3S)-N-[2-(3-fluorophenyl)-2-methylpropyl]-1,1-dioxothian-3-amine

(3S)-N-[2-(3-fluorophenyl)-2-methylpropyl]-1,1-dioxothian-3-amine (PubChem CID 164641567) has the molecular formula C15H22FNO2S and a molecular weight of 299.41 g/mol. Its IUPAC name is (3S)-N-[2-(3-fluorophenyl)-2-methylpropyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound Name(3S)-N-[2-(3-fluorophenyl)-2-methylpropyl]-1,1-dioxothian-3-amine
PubChem CID164641567
Molecular FormulaC15H22FNO2S
Molecular Weight299.41 g/mol
Exact Mass299.14
IUPAC Name(3S)-N-[2-(3-fluorophenyl)-2-methylpropyl]-1,1-dioxothian-3-amine
SMILESCC(C)(CN[C@H]1CCCS(=O)(=O)C1)c1cccc(F)c1
InChIInChI=1S/C15H22FNO2S/c1-15(2,12-5-3-6-13(16)9-12)11-17-14-7-4-8-20(18,19)10-14/h3,5-6,9,14,17H,4,7-8,10-11H2,1-2H3/t14-/m0/s1
InChIKeyQBHCEMUQPUXFQZ-AWEZNQCLSA-N
XLogP2.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 142590741
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CID 415163
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CID 45266354
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CID 73053478
CID 73053478
CID 22922297
CID 22922297
CID 72014628
CID 72014628
CID 75443076
CID 75443076
CID 84596001
CID 84596001
CID 155119403
CID 155119403
CID 65127846
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CID 132398661
CID 132398661

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(3-fluorophenyl)-2-methylpropyl]-1,1-dioxothian-3-amine?
The IUPAC name of (3S)-N-[2-(3-fluorophenyl)-2-methylpropyl]-1,1-dioxothian-3-amine (CID 164641567) is (3S)-N-[2-(3-fluorophenyl)-2-methylpropyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for (3S)-N-[2-(3-fluorophenyl)-2-methylpropyl]-1,1-dioxothian-3-amine?
The canonical SMILES for (3S)-N-[2-(3-fluorophenyl)-2-methylpropyl]-1,1-dioxothian-3-amine is CC(C)(CN[C@H]1CCCS(=O)(=O)C1)c1cccc(F)c1.
What is the InChIKey of (3S)-N-[2-(3-fluorophenyl)-2-methylpropyl]-1,1-dioxothian-3-amine?
The InChIKey is QBHCEMUQPUXFQZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22FNO2S/c1-15(2,12-5-3-6-13(16)9-12)11-17-14-7-4-8-20(18,19)10-14/h3,5-6,9,14,17H,4,7-8,10-11H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-N-[2-(3-fluorophenyl)-2-methylpropyl]-1,1-dioxothian-3-amine?
(3S)-N-[2-(3-fluorophenyl)-2-methylpropyl]-1,1-dioxothian-3-amine has a molecular weight of 299.41 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(3-fluorophenyl)-2-methylpropyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 164641567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).