(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-fluorophenyl)methylsulfanyl]propanamide

C14H18FNO3S2 — CID 41089096

IUPAC(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-fluorophenyl)methylsulfanyl]propanamide
SMILESC[C@@H](SCc1ccc(F)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H18FNO3S2/c1-10(20-8-11-2-4-12(15)5-3-11)14(17)16-13-6-7-21(18,19)9-13/h2-5,10,13H,6-9H2,1H3,(H,16,17)/t10-,13+/m1/s1
InChIKeyUNOUSUFOAYTZIA-MFKMUULPSA-N
MW331.43 g/mol
LogP1.75
Rot. Bonds5

About (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-fluorophenyl)methylsulfanyl]propanamide

(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-fluorophenyl)methylsulfanyl]propanamide (PubChem CID 41089096) has the molecular formula C14H18FNO3S2 and a molecular weight of 331.43 g/mol. Its IUPAC name is (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-fluorophenyl)methylsulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-fluorophenyl)methylsulfanyl]propanamide
PubChem CID41089096
Molecular FormulaC14H18FNO3S2
Molecular Weight331.43 g/mol
Exact Mass331.07
IUPAC Name(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-fluorophenyl)methylsulfanyl]propanamide
SMILESC[C@@H](SCc1ccc(F)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H18FNO3S2/c1-10(20-8-11-2-4-12(15)5-3-11)14(17)16-13-6-7-21(18,19)9-13/h2-5,10,13H,6-9H2,1H3,(H,16,17)/t10-,13+/m1/s1
InChIKeyUNOUSUFOAYTZIA-MFKMUULPSA-N
XLogP1.75
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanamide
CID 17412729
(2S)-N-cyclopropyl-2-[(4-fluorophenyl)methylsulfanyl]propanamide
CID 95579053
(2R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 26633062
N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpropanamide
CID 47135984
(2R)-2-(2,4-difluorophenyl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 8975098
(2S)-2-(2,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 8975081
2-(2,5-difluorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
CID 24500088
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8999083
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-[(4-fluorophenyl)methyl]propanamide
CID 75117733
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
CID 9251696
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenoxy)butanamide
CID 35181634
N'-(1,1-dioxothiolan-3-yl)-N-[2-(4-fluorophenyl)ethyl]oxamide
CID 108526868

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-fluorophenyl)methylsulfanyl]propanamide?
The IUPAC name of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-fluorophenyl)methylsulfanyl]propanamide (CID 41089096) is (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-fluorophenyl)methylsulfanyl]propanamide.
What is the SMILES notation for (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-fluorophenyl)methylsulfanyl]propanamide?
The canonical SMILES for (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-fluorophenyl)methylsulfanyl]propanamide is C[C@@H](SCc1ccc(F)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-fluorophenyl)methylsulfanyl]propanamide?
The InChIKey is UNOUSUFOAYTZIA-MFKMUULPSA-N. The full InChI is InChI=1S/C14H18FNO3S2/c1-10(20-8-11-2-4-12(15)5-3-11)14(17)16-13-6-7-21(18,19)9-13/h2-5,10,13H,6-9H2,1H3,(H,16,17)/t10-,13+/m1/s1.
What are the key properties of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-fluorophenyl)methylsulfanyl]propanamide?
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-fluorophenyl)methylsulfanyl]propanamide has a molecular weight of 331.43 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-fluorophenyl)methylsulfanyl]propanamide is sourced from PubChem (CID 41089096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).