N-ethoxy-4,4-dimethylthian-3-amine

C9H19NOS — CID 82706713

IUPACN-ethoxy-4,4-dimethylthian-3-amine
SMILESCCONC1CSCCC1(C)C
InChIInChI=1S/C9H19NOS/c1-4-11-10-8-7-12-6-5-9(8,2)3/h8,10H,4-7H2,1-3H3
InChIKeyDQRJYZZVTXEWGT-UHFFFAOYSA-N
MW189.32 g/mol
LogP2.06
Rot. Bonds3

About N-ethoxy-4,4-dimethylthian-3-amine

N-ethoxy-4,4-dimethylthian-3-amine (PubChem CID 82706713) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is N-ethoxy-4,4-dimethylthian-3-amine.

Molecular Properties

Compound NameN-ethoxy-4,4-dimethylthian-3-amine
PubChem CID82706713
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC NameN-ethoxy-4,4-dimethylthian-3-amine
SMILESCCONC1CSCCC1(C)C
InChIInChI=1S/C9H19NOS/c1-4-11-10-8-7-12-6-5-9(8,2)3/h8,10H,4-7H2,1-3H3
InChIKeyDQRJYZZVTXEWGT-UHFFFAOYSA-N
XLogP2.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethoxy-4,4-dimethylthian-3-amine?
The IUPAC name of N-ethoxy-4,4-dimethylthian-3-amine (CID 82706713) is N-ethoxy-4,4-dimethylthian-3-amine.
What is the SMILES notation for N-ethoxy-4,4-dimethylthian-3-amine?
The canonical SMILES for N-ethoxy-4,4-dimethylthian-3-amine is CCONC1CSCCC1(C)C.
What is the InChIKey of N-ethoxy-4,4-dimethylthian-3-amine?
The InChIKey is DQRJYZZVTXEWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-4-11-10-8-7-12-6-5-9(8,2)3/h8,10H,4-7H2,1-3H3.
What are the key properties of N-ethoxy-4,4-dimethylthian-3-amine?
N-ethoxy-4,4-dimethylthian-3-amine has a molecular weight of 189.32 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethoxy-4,4-dimethylthian-3-amine is sourced from PubChem (CID 82706713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).