1-ethylsulfanyl-N,4-dimethylpent-3-en-2-amine

C9H19NS — CID 79178177

IUPAC1-ethylsulfanyl-N,4-dimethylpent-3-en-2-amine
SMILESCCSCC(C=C(C)C)NC
InChIInChI=1S/C9H19NS/c1-5-11-7-9(10-4)6-8(2)3/h6,9-10H,5,7H2,1-4H3
InChIKeyXHHOLSFMIMTYON-UHFFFAOYSA-N
MW173.32 g/mol
LogP2.29
Rot. Bonds5

About 1-ethylsulfanyl-N,4-dimethylpent-3-en-2-amine

1-ethylsulfanyl-N,4-dimethylpent-3-en-2-amine (PubChem CID 79178177) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is 1-ethylsulfanyl-N,4-dimethylpent-3-en-2-amine.

Molecular Properties

Compound Name1-ethylsulfanyl-N,4-dimethylpent-3-en-2-amine
PubChem CID79178177
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Name1-ethylsulfanyl-N,4-dimethylpent-3-en-2-amine
SMILESCCSCC(C=C(C)C)NC
InChIInChI=1S/C9H19NS/c1-5-11-7-9(10-4)6-8(2)3/h6,9-10H,5,7H2,1-4H3
InChIKeyXHHOLSFMIMTYON-UHFFFAOYSA-N
XLogP2.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-ethylsulfanyl-N,4-dimethylpent-3-en-2-amine?
The IUPAC name of 1-ethylsulfanyl-N,4-dimethylpent-3-en-2-amine (CID 79178177) is 1-ethylsulfanyl-N,4-dimethylpent-3-en-2-amine.
What is the SMILES notation for 1-ethylsulfanyl-N,4-dimethylpent-3-en-2-amine?
The canonical SMILES for 1-ethylsulfanyl-N,4-dimethylpent-3-en-2-amine is CCSCC(C=C(C)C)NC.
What is the InChIKey of 1-ethylsulfanyl-N,4-dimethylpent-3-en-2-amine?
The InChIKey is XHHOLSFMIMTYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-5-11-7-9(10-4)6-8(2)3/h6,9-10H,5,7H2,1-4H3.
What are the key properties of 1-ethylsulfanyl-N,4-dimethylpent-3-en-2-amine?
1-ethylsulfanyl-N,4-dimethylpent-3-en-2-amine has a molecular weight of 173.32 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-N,4-dimethylpent-3-en-2-amine is sourced from PubChem (CID 79178177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).