N-but-1-en-2-ylbutan-1-amine;ethane;ethanethiol

C12H29NS — CID 142051155

IUPACN-but-1-en-2-ylbutan-1-amine;ethane;ethanethiol
SMILESC=C(CC)NCCCC.CC.CCS
InChIInChI=1S/C8H17N.C2H6S.C2H6/c1-4-6-7-9-8(3)5-2;1-2-3;1-2/h9H,3-7H2,1-2H3;3H,2H2,1H3;1-2H3
InChIKeyCHCIKENUZDGUJA-UHFFFAOYSA-N
MW219.44 g/mol
LogP4.26
Rot. Bonds5

About N-but-1-en-2-ylbutan-1-amine;ethane;ethanethiol

N-but-1-en-2-ylbutan-1-amine;ethane;ethanethiol (PubChem CID 142051155) has the molecular formula C12H29NS and a molecular weight of 219.44 g/mol. Its IUPAC name is N-but-1-en-2-ylbutan-1-amine;ethane;ethanethiol.

Molecular Properties

Compound NameN-but-1-en-2-ylbutan-1-amine;ethane;ethanethiol
PubChem CID142051155
Molecular FormulaC12H29NS
Molecular Weight219.44 g/mol
Exact Mass219.20
IUPAC NameN-but-1-en-2-ylbutan-1-amine;ethane;ethanethiol
SMILESC=C(CC)NCCCC.CC.CCS
InChIInChI=1S/C8H17N.C2H6S.C2H6/c1-4-6-7-9-8(3)5-2;1-2-3;1-2/h9H,3-7H2,1-2H3;3H,2H2,1H3;1-2H3
InChIKeyCHCIKENUZDGUJA-UHFFFAOYSA-N
XLogP4.26
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.44
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-1-en-2-ylbutan-1-amine;ethane;ethanethiol?
The IUPAC name of N-but-1-en-2-ylbutan-1-amine;ethane;ethanethiol (CID 142051155) is N-but-1-en-2-ylbutan-1-amine;ethane;ethanethiol.
What is the SMILES notation for N-but-1-en-2-ylbutan-1-amine;ethane;ethanethiol?
The canonical SMILES for N-but-1-en-2-ylbutan-1-amine;ethane;ethanethiol is C=C(CC)NCCCC.CC.CCS.
What is the InChIKey of N-but-1-en-2-ylbutan-1-amine;ethane;ethanethiol?
The InChIKey is CHCIKENUZDGUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N.C2H6S.C2H6/c1-4-6-7-9-8(3)5-2;1-2-3;1-2/h9H,3-7H2,1-2H3;3H,2H2,1H3;1-2H3.
What are the key properties of N-but-1-en-2-ylbutan-1-amine;ethane;ethanethiol?
N-but-1-en-2-ylbutan-1-amine;ethane;ethanethiol has a molecular weight of 219.44 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-1-en-2-ylbutan-1-amine;ethane;ethanethiol is sourced from PubChem (CID 142051155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).