1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile

C16H18F2N2O2S — CID 118232684

IUPAC1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile
SMILESC[C@H]1CCCS(=O)(=O)N1Cc1cc(F)c(C2(C#N)CC2)cc1F
InChIInChI=1S/C16H18F2N2O2S/c1-11-3-2-6-23(21,22)20(11)9-12-7-15(18)13(8-14(12)17)16(10-19)4-5-16/h7-8,11H,2-6,9H2,1H3/t11-/m0/s1
InChIKeyDFWFWBZNHIJDDP-NSHDSACASA-N
MW340.40 g/mol
LogP2.83
Rot. Bonds3

About 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile

1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 118232684) has the molecular formula C16H18F2N2O2S and a molecular weight of 340.40 g/mol. Its IUPAC name is 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile
PubChem CID118232684
Molecular FormulaC16H18F2N2O2S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile
SMILESC[C@H]1CCCS(=O)(=O)N1Cc1cc(F)c(C2(C#N)CC2)cc1F
InChIInChI=1S/C16H18F2N2O2S/c1-11-3-2-6-23(21,22)20(11)9-12-7-15(18)13(8-14(12)17)16(10-19)4-5-16/h7-8,11H,2-6,9H2,1H3/t11-/m0/s1
InChIKeyDFWFWBZNHIJDDP-NSHDSACASA-N
XLogP2.83
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1,1-Dioxothiazinan-2-yl)methyl]-3-fluorobenzonitrile
CID 116814578
1-(Cyclopropylsulfonyl)-2-(4-fluorophenyl)piperidine
CID 56899653
1-[[(3R)-3-phenyl-2-azaspiro[3.5]nonan-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
CID 164639285
1-[[(2S)-2-(4-fluoro-2-methylphenyl)pyrrolidin-1-yl]sulfonylmethyl]cyclopentane-1-carbonitrile
CID 164643082
2-[1-(4-Fluorophenyl)ethyl]thiazinane 1,1-dioxide
CID 58476956
(2S)-1-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-2-methylpiperidine
CID 58755506
4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]benzonitrile
CID 117796430
1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropan-1-amine
CID 118232574
1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-dihydroxycyclobutane-1-carbonitrile
CID 118232577
1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide
CID 118232680
4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile
CID 118232683
3,3-difluoro-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carbonitrile
CID 118232686

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile (CID 118232684) is 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile is C[C@H]1CCCS(=O)(=O)N1Cc1cc(F)c(C2(C#N)CC2)cc1F.
What is the InChIKey of 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is DFWFWBZNHIJDDP-NSHDSACASA-N. The full InChI is InChI=1S/C16H18F2N2O2S/c1-11-3-2-6-23(21,22)20(11)9-12-7-15(18)13(8-14(12)17)16(10-19)4-5-16/h7-8,11H,2-6,9H2,1H3/t11-/m0/s1.
What are the key properties of 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile?
1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 340.40 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 118232684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).