(4S)-6-chloro-N-cyclopent-3-en-1-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

C14H16ClNO2S — CID 99702441

IUPAC(4S)-6-chloro-N-cyclopent-3-en-1-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CC[C@H](NC2CC=CC2)c2cc(Cl)ccc21
InChIInChI=1S/C14H16ClNO2S/c15-10-5-6-14-12(9-10)13(7-8-19(14,17)18)16-11-3-1-2-4-11/h1-2,5-6,9,11,13,16H,3-4,7-8H2/t13-/m0/s1
InChIKeyCPQWMIZQDHWBLK-ZDUSSCGKSA-N
MW297.81 g/mol
LogP2.87
Rot. Bonds2

About (4S)-6-chloro-N-cyclopent-3-en-1-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

(4S)-6-chloro-N-cyclopent-3-en-1-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 99702441) has the molecular formula C14H16ClNO2S and a molecular weight of 297.81 g/mol. Its IUPAC name is (4S)-6-chloro-N-cyclopent-3-en-1-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name(4S)-6-chloro-N-cyclopent-3-en-1-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID99702441
Molecular FormulaC14H16ClNO2S
Molecular Weight297.81 g/mol
Exact Mass297.06
IUPAC Name(4S)-6-chloro-N-cyclopent-3-en-1-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CC[C@H](NC2CC=CC2)c2cc(Cl)ccc21
InChIInChI=1S/C14H16ClNO2S/c15-10-5-6-14-12(9-10)13(7-8-19(14,17)18)16-11-3-1-2-4-11/h1-2,5-6,9,11,13,16H,3-4,7-8H2/t13-/m0/s1
InChIKeyCPQWMIZQDHWBLK-ZDUSSCGKSA-N
XLogP2.87
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-N-cyclopent-3-en-1-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of (4S)-6-chloro-N-cyclopent-3-en-1-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (CID 99702441) is (4S)-6-chloro-N-cyclopent-3-en-1-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for (4S)-6-chloro-N-cyclopent-3-en-1-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for (4S)-6-chloro-N-cyclopent-3-en-1-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is O=S1(=O)CC[C@H](NC2CC=CC2)c2cc(Cl)ccc21.
What is the InChIKey of (4S)-6-chloro-N-cyclopent-3-en-1-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is CPQWMIZQDHWBLK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16ClNO2S/c15-10-5-6-14-12(9-10)13(7-8-19(14,17)18)16-11-3-1-2-4-11/h1-2,5-6,9,11,13,16H,3-4,7-8H2/t13-/m0/s1.
What are the key properties of (4S)-6-chloro-N-cyclopent-3-en-1-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
(4S)-6-chloro-N-cyclopent-3-en-1-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 297.81 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-chloro-N-cyclopent-3-en-1-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 99702441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).