3,3-dimethyl-N-(2-sulfanyloxyethyl)but-1-en-2-amine

C8H17NOS — CID 170368920

IUPAC3,3-dimethyl-N-(2-sulfanyloxyethyl)but-1-en-2-amine
SMILESC=C(NCCOS)C(C)(C)C
InChIInChI=1S/C8H17NOS/c1-7(8(2,3)4)9-5-6-10-11/h9,11H,1,5-6H2,2-4H3
InChIKeyYKXXTOWXRLIINN-UHFFFAOYSA-N
MW175.30 g/mol
LogP2.00
Rot. Bonds4

About 3,3-dimethyl-N-(2-sulfanyloxyethyl)but-1-en-2-amine

3,3-dimethyl-N-(2-sulfanyloxyethyl)but-1-en-2-amine (PubChem CID 170368920) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is 3,3-dimethyl-N-(2-sulfanyloxyethyl)but-1-en-2-amine.

Molecular Properties

Compound Name3,3-dimethyl-N-(2-sulfanyloxyethyl)but-1-en-2-amine
PubChem CID170368920
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name3,3-dimethyl-N-(2-sulfanyloxyethyl)but-1-en-2-amine
SMILESC=C(NCCOS)C(C)(C)C
InChIInChI=1S/C8H17NOS/c1-7(8(2,3)4)9-5-6-10-11/h9,11H,1,5-6H2,2-4H3
InChIKeyYKXXTOWXRLIINN-UHFFFAOYSA-N
XLogP2.00
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-(2-sulfanyloxyethyl)but-1-en-2-amine?
The IUPAC name of 3,3-dimethyl-N-(2-sulfanyloxyethyl)but-1-en-2-amine (CID 170368920) is 3,3-dimethyl-N-(2-sulfanyloxyethyl)but-1-en-2-amine.
What is the SMILES notation for 3,3-dimethyl-N-(2-sulfanyloxyethyl)but-1-en-2-amine?
The canonical SMILES for 3,3-dimethyl-N-(2-sulfanyloxyethyl)but-1-en-2-amine is C=C(NCCOS)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-N-(2-sulfanyloxyethyl)but-1-en-2-amine?
The InChIKey is YKXXTOWXRLIINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS/c1-7(8(2,3)4)9-5-6-10-11/h9,11H,1,5-6H2,2-4H3.
What are the key properties of 3,3-dimethyl-N-(2-sulfanyloxyethyl)but-1-en-2-amine?
3,3-dimethyl-N-(2-sulfanyloxyethyl)but-1-en-2-amine has a molecular weight of 175.30 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-(2-sulfanyloxyethyl)but-1-en-2-amine is sourced from PubChem (CID 170368920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).