(4S)-7,7-difluoro-4-methyl-1-oxa-2λ6-thia-3-azacyclooct-5-yne 2,2-dioxide

C6H7F2NO3S — CID 153418595

IUPAC(4S)-7,7-difluoro-4-methyl-1-oxa-2λ6-thia-3-azacyclooct-5-yne 2,2-dioxide
SMILESC[C@H]1C#CC(F)(F)COS(=O)(=O)N1
InChIInChI=1S/C6H7F2NO3S/c1-5-2-3-6(7,8)4-12-13(10,11)9-5/h5,9H,4H2,1H3/t5-/m0/s1
InChIKeyRYUHKMGQANJLQG-YFKPBYRVSA-N
MW211.19 g/mol
LogP-0.12
Rot. Bonds

About (4S)-7,7-difluoro-4-methyl-1-oxa-2λ6-thia-3-azacyclooct-5-yne 2,2-dioxide

(4S)-7,7-difluoro-4-methyl-1-oxa-2λ6-thia-3-azacyclooct-5-yne 2,2-dioxide (PubChem CID 153418595) has the molecular formula C6H7F2NO3S and a molecular weight of 211.19 g/mol. Its IUPAC name is (4S)-7,7-difluoro-4-methyl-1-oxa-2λ6-thia-3-azacyclooct-5-yne 2,2-dioxide.

Molecular Properties

Compound Name(4S)-7,7-difluoro-4-methyl-1-oxa-2λ6-thia-3-azacyclooct-5-yne 2,2-dioxide
PubChem CID153418595
Molecular FormulaC6H7F2NO3S
Molecular Weight211.19 g/mol
Exact Mass211.01
IUPAC Name(4S)-7,7-difluoro-4-methyl-1-oxa-2λ6-thia-3-azacyclooct-5-yne 2,2-dioxide
SMILESC[C@H]1C#CC(F)(F)COS(=O)(=O)N1
InChIInChI=1S/C6H7F2NO3S/c1-5-2-3-6(7,8)4-12-13(10,11)9-5/h5,9H,4H2,1H3/t5-/m0/s1
InChIKeyRYUHKMGQANJLQG-YFKPBYRVSA-N
XLogP-0.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.19
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-7,7-difluoro-4-methyl-1-oxa-2λ6-thia-3-azacyclooct-5-yne 2,2-dioxide?
The IUPAC name of (4S)-7,7-difluoro-4-methyl-1-oxa-2λ6-thia-3-azacyclooct-5-yne 2,2-dioxide (CID 153418595) is (4S)-7,7-difluoro-4-methyl-1-oxa-2λ6-thia-3-azacyclooct-5-yne 2,2-dioxide.
What is the SMILES notation for (4S)-7,7-difluoro-4-methyl-1-oxa-2λ6-thia-3-azacyclooct-5-yne 2,2-dioxide?
The canonical SMILES for (4S)-7,7-difluoro-4-methyl-1-oxa-2λ6-thia-3-azacyclooct-5-yne 2,2-dioxide is C[C@H]1C#CC(F)(F)COS(=O)(=O)N1.
What is the InChIKey of (4S)-7,7-difluoro-4-methyl-1-oxa-2λ6-thia-3-azacyclooct-5-yne 2,2-dioxide?
The InChIKey is RYUHKMGQANJLQG-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H7F2NO3S/c1-5-2-3-6(7,8)4-12-13(10,11)9-5/h5,9H,4H2,1H3/t5-/m0/s1.
What are the key properties of (4S)-7,7-difluoro-4-methyl-1-oxa-2λ6-thia-3-azacyclooct-5-yne 2,2-dioxide?
(4S)-7,7-difluoro-4-methyl-1-oxa-2λ6-thia-3-azacyclooct-5-yne 2,2-dioxide has a molecular weight of 211.19 g/mol, XLogP of -0.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7,7-difluoro-4-methyl-1-oxa-2λ6-thia-3-azacyclooct-5-yne 2,2-dioxide is sourced from PubChem (CID 153418595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).