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

C14H18FNO4S2 — CID 90648070

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]propanamide
SMILESO=C(CCSCc1ccc(F)cc1)N[C@@H]1CS(=O)(=O)C[C@H]1O
InChIInChI=1S/C14H18FNO4S2/c15-11-3-1-10(2-4-11)7-21-6-5-14(18)16-12-8-22(19,20)9-13(12)17/h1-4,12-13,17H,5-9H2,(H,16,18)/t12-,13-/m1/s1
InChIKeyMBBISRPCWMJVJB-CHWSQXEVSA-N
MW347.43 g/mol
LogP0.72
Rot. Bonds6

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

3-[(4-fluorophenyl)methylsulfanyl]-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]propanamide (PubChem CID 90648070) has the molecular formula C14H18FNO4S2 and a molecular weight of 347.43 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]propanamide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]propanamide
PubChem CID90648070
Molecular FormulaC14H18FNO4S2
Molecular Weight347.43 g/mol
Exact Mass347.07
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]propanamide
SMILESO=C(CCSCc1ccc(F)cc1)N[C@@H]1CS(=O)(=O)C[C@H]1O
InChIInChI=1S/C14H18FNO4S2/c15-11-3-1-10(2-4-11)7-21-6-5-14(18)16-12-8-22(19,20)9-13(12)17/h1-4,12-13,17H,5-9H2,(H,16,18)/t12-,13-/m1/s1
InChIKeyMBBISRPCWMJVJB-CHWSQXEVSA-N
XLogP0.72
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]propanamide?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]propanamide (CID 90648070) is 3-[(4-fluorophenyl)methylsulfanyl]-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]propanamide.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]propanamide?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]propanamide is O=C(CCSCc1ccc(F)cc1)N[C@@H]1CS(=O)(=O)C[C@H]1O.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]propanamide?
The InChIKey is MBBISRPCWMJVJB-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H18FNO4S2/c15-11-3-1-10(2-4-11)7-21-6-5-14(18)16-12-8-22(19,20)9-13(12)17/h1-4,12-13,17H,5-9H2,(H,16,18)/t12-,13-/m1/s1.
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]propanamide?
3-[(4-fluorophenyl)methylsulfanyl]-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]propanamide has a molecular weight of 347.43 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]propanamide is sourced from PubChem (CID 90648070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).