N-butyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-5-amine

C9H17NO2S — CID 15701075

IUPACN-butyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-5-amine
SMILESCCCCNC1=CS(=O)(=O)CCC1
InChIInChI=1S/C9H17NO2S/c1-2-3-6-10-9-5-4-7-13(11,12)8-9/h8,10H,2-7H2,1H3
InChIKeyXAFXMTQJKVRFHU-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.43
Rot. Bonds4

About N-butyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-5-amine

N-butyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-5-amine (PubChem CID 15701075) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is N-butyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-5-amine.

Molecular Properties

Compound NameN-butyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-5-amine
PubChem CID15701075
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC NameN-butyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-5-amine
SMILESCCCCNC1=CS(=O)(=O)CCC1
InChIInChI=1S/C9H17NO2S/c1-2-3-6-10-9-5-4-7-13(11,12)8-9/h8,10H,2-7H2,1H3
InChIKeyXAFXMTQJKVRFHU-UHFFFAOYSA-N
XLogP1.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-5-amine?
The IUPAC name of N-butyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-5-amine (CID 15701075) is N-butyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-5-amine.
What is the SMILES notation for N-butyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-5-amine?
The canonical SMILES for N-butyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-5-amine is CCCCNC1=CS(=O)(=O)CCC1.
What is the InChIKey of N-butyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-5-amine?
The InChIKey is XAFXMTQJKVRFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-2-3-6-10-9-5-4-7-13(11,12)8-9/h8,10H,2-7H2,1H3.
What are the key properties of N-butyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-5-amine?
N-butyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-5-amine has a molecular weight of 203.31 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-5-amine is sourced from PubChem (CID 15701075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).