(3R,4R)-N-(2,3-dihydro-1H-inden-2-yl)-4-methoxy-1,1-dioxothiolan-3-amine

C14H19NO3S — CID 164635528

IUPAC(3R,4R)-N-(2,3-dihydro-1H-inden-2-yl)-4-methoxy-1,1-dioxothiolan-3-amine
SMILESCO[C@H]1CS(=O)(=O)C[C@@H]1NC1Cc2ccccc2C1
InChIInChI=1S/C14H19NO3S/c1-18-14-9-19(16,17)8-13(14)15-12-6-10-4-2-3-5-11(10)7-12/h2-5,12-15H,6-9H2,1H3/t13-,14-/m0/s1
InChIKeyIKKOMLVWVJFMSJ-KBPBESRZSA-N
MW281.38 g/mol
LogP0.56
Rot. Bonds3

About (3R,4R)-N-(2,3-dihydro-1H-inden-2-yl)-4-methoxy-1,1-dioxothiolan-3-amine

(3R,4R)-N-(2,3-dihydro-1H-inden-2-yl)-4-methoxy-1,1-dioxothiolan-3-amine (PubChem CID 164635528) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is (3R,4R)-N-(2,3-dihydro-1H-inden-2-yl)-4-methoxy-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3R,4R)-N-(2,3-dihydro-1H-inden-2-yl)-4-methoxy-1,1-dioxothiolan-3-amine
PubChem CID164635528
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name(3R,4R)-N-(2,3-dihydro-1H-inden-2-yl)-4-methoxy-1,1-dioxothiolan-3-amine
SMILESCO[C@H]1CS(=O)(=O)C[C@@H]1NC1Cc2ccccc2C1
InChIInChI=1S/C14H19NO3S/c1-18-14-9-19(16,17)8-13(14)15-12-6-10-4-2-3-5-11(10)7-12/h2-5,12-15H,6-9H2,1H3/t13-,14-/m0/s1
InChIKeyIKKOMLVWVJFMSJ-KBPBESRZSA-N
XLogP0.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-(2,3-dihydro-1H-inden-2-yl)-4-methoxy-1,1-dioxothiolan-3-amine?
The IUPAC name of (3R,4R)-N-(2,3-dihydro-1H-inden-2-yl)-4-methoxy-1,1-dioxothiolan-3-amine (CID 164635528) is (3R,4R)-N-(2,3-dihydro-1H-inden-2-yl)-4-methoxy-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3R,4R)-N-(2,3-dihydro-1H-inden-2-yl)-4-methoxy-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3R,4R)-N-(2,3-dihydro-1H-inden-2-yl)-4-methoxy-1,1-dioxothiolan-3-amine is CO[C@H]1CS(=O)(=O)C[C@@H]1NC1Cc2ccccc2C1.
What is the InChIKey of (3R,4R)-N-(2,3-dihydro-1H-inden-2-yl)-4-methoxy-1,1-dioxothiolan-3-amine?
The InChIKey is IKKOMLVWVJFMSJ-KBPBESRZSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-18-14-9-19(16,17)8-13(14)15-12-6-10-4-2-3-5-11(10)7-12/h2-5,12-15H,6-9H2,1H3/t13-,14-/m0/s1.
What are the key properties of (3R,4R)-N-(2,3-dihydro-1H-inden-2-yl)-4-methoxy-1,1-dioxothiolan-3-amine?
(3R,4R)-N-(2,3-dihydro-1H-inden-2-yl)-4-methoxy-1,1-dioxothiolan-3-amine has a molecular weight of 281.38 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-(2,3-dihydro-1H-inden-2-yl)-4-methoxy-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 164635528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).