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

C13H15ClFNO3S2 — CID 8859184

IUPAC(2R)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
SMILESC[C@@H](Sc1ccc(F)c(Cl)c1)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H15ClFNO3S2/c1-8(20-10-2-3-12(15)11(14)6-10)13(17)16-9-4-5-21(18,19)7-9/h2-3,6,8-9H,4-5,7H2,1H3,(H,16,17)/t8-,9-/m1/s1
InChIKeyYDLCZQPBLHDLQT-RKDXNWHRSA-N
MW351.85 g/mol
LogP2.26
Rot. Bonds4

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

(2R)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide (PubChem CID 8859184) has the molecular formula C13H15ClFNO3S2 and a molecular weight of 351.85 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
PubChem CID8859184
Molecular FormulaC13H15ClFNO3S2
Molecular Weight351.85 g/mol
Exact Mass351.02
IUPAC Name(2R)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
SMILESC[C@@H](Sc1ccc(F)c(Cl)c1)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H15ClFNO3S2/c1-8(20-10-2-3-12(15)11(14)6-10)13(17)16-9-4-5-21(18,19)7-9/h2-3,6,8-9H,4-5,7H2,1H3,(H,16,17)/t8-,9-/m1/s1
InChIKeyYDLCZQPBLHDLQT-RKDXNWHRSA-N
XLogP2.26
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.85
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The IUPAC name of (2R)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide (CID 8859184) is (2R)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide.
What is the SMILES notation for (2R)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The canonical SMILES for (2R)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide is C[C@@H](Sc1ccc(F)c(Cl)c1)C(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2R)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The InChIKey is YDLCZQPBLHDLQT-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H15ClFNO3S2/c1-8(20-10-2-3-12(15)11(14)6-10)13(17)16-9-4-5-21(18,19)7-9/h2-3,6,8-9H,4-5,7H2,1H3,(H,16,17)/t8-,9-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
(2R)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide has a molecular weight of 351.85 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide is sourced from PubChem (CID 8859184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).