(3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one

C16H21NO4S — CID 10782184

IUPAC(3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one
SMILESCC1(C)OC[C@H]([C@@H](Sc2ccccc2N)[C@@H]2CCOC2=O)O1
InChIInChI=1S/C16H21NO4S/c1-16(2)20-9-12(21-16)14(10-7-8-19-15(10)18)22-13-6-4-3-5-11(13)17/h3-6,10,12,14H,7-9,17H2,1-2H3/t10-,12+,14-/m0/s1
InChIKeySKJMRAGHAXHGPE-SUHUHFCYSA-N
MW323.41 g/mol
LogP2.44
Rot. Bonds4

About (3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one

(3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one (PubChem CID 10782184) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is (3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one.

Molecular Properties

Compound Name(3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one
PubChem CID10782184
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name(3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one
SMILESCC1(C)OC[C@H]([C@@H](Sc2ccccc2N)[C@@H]2CCOC2=O)O1
InChIInChI=1S/C16H21NO4S/c1-16(2)20-9-12(21-16)14(10-7-8-19-15(10)18)22-13-6-4-3-5-11(13)17/h3-6,10,12,14H,7-9,17H2,1-2H3/t10-,12+,14-/m0/s1
InChIKeySKJMRAGHAXHGPE-SUHUHFCYSA-N
XLogP2.44
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one with MolForge

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Related Compounds

(3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one
CID 10497175
(3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one
CID 15471497
(3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one
CID 15471498

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one?
The IUPAC name of (3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one (CID 10782184) is (3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one.
What is the SMILES notation for (3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one?
The canonical SMILES for (3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one is CC1(C)OC[C@H]([C@@H](Sc2ccccc2N)[C@@H]2CCOC2=O)O1.
What is the InChIKey of (3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one?
The InChIKey is SKJMRAGHAXHGPE-SUHUHFCYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-16(2)20-9-12(21-16)14(10-7-8-19-15(10)18)22-13-6-4-3-5-11(13)17/h3-6,10,12,14H,7-9,17H2,1-2H3/t10-,12+,14-/m0/s1.
What are the key properties of (3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one?
(3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one has a molecular weight of 323.41 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one is sourced from PubChem (CID 10782184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).