(6S)-6-methyl-N-pent-4-ynyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine

C13H17NS2 — CID 103786897

IUPAC(6S)-6-methyl-N-pent-4-ynyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine
SMILESC#CCCCNC1C[C@H](C)Sc2sccc21
InChIInChI=1S/C13H17NS2/c1-3-4-5-7-14-12-9-10(2)16-13-11(12)6-8-15-13/h1,6,8,10,12,14H,4-5,7,9H2,2H3/t10-,12?/m0/s1
InChIKeyHVRQNMMGIHMGDP-NUHJPDEHSA-N
MW251.42 g/mol
LogP3.68
Rot. Bonds4

About (6S)-6-methyl-N-pent-4-ynyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine

(6S)-6-methyl-N-pent-4-ynyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine (PubChem CID 103786897) has the molecular formula C13H17NS2 and a molecular weight of 251.42 g/mol. Its IUPAC name is (6S)-6-methyl-N-pent-4-ynyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine.

Molecular Properties

Compound Name(6S)-6-methyl-N-pent-4-ynyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine
PubChem CID103786897
Molecular FormulaC13H17NS2
Molecular Weight251.42 g/mol
Exact Mass251.08
IUPAC Name(6S)-6-methyl-N-pent-4-ynyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine
SMILESC#CCCCNC1C[C@H](C)Sc2sccc21
InChIInChI=1S/C13H17NS2/c1-3-4-5-7-14-12-9-10(2)16-13-11(12)6-8-15-13/h1,6,8,10,12,14H,4-5,7,9H2,2H3/t10-,12?/m0/s1
InChIKeyHVRQNMMGIHMGDP-NUHJPDEHSA-N
XLogP3.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-N-pent-4-ynyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine?
The IUPAC name of (6S)-6-methyl-N-pent-4-ynyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine (CID 103786897) is (6S)-6-methyl-N-pent-4-ynyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine.
What is the SMILES notation for (6S)-6-methyl-N-pent-4-ynyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine?
The canonical SMILES for (6S)-6-methyl-N-pent-4-ynyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine is C#CCCCNC1C[C@H](C)Sc2sccc21.
What is the InChIKey of (6S)-6-methyl-N-pent-4-ynyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine?
The InChIKey is HVRQNMMGIHMGDP-NUHJPDEHSA-N. The full InChI is InChI=1S/C13H17NS2/c1-3-4-5-7-14-12-9-10(2)16-13-11(12)6-8-15-13/h1,6,8,10,12,14H,4-5,7,9H2,2H3/t10-,12?/m0/s1.
What are the key properties of (6S)-6-methyl-N-pent-4-ynyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine?
(6S)-6-methyl-N-pent-4-ynyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine has a molecular weight of 251.42 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-N-pent-4-ynyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine is sourced from PubChem (CID 103786897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).