(E)-N-(thiolan-3-ylmethyl)but-2-en-1-amine

C9H17NS — CID 107899347

IUPAC(E)-N-(thiolan-3-ylmethyl)but-2-en-1-amine
SMILESC/C=C/CNCC1CCSC1
InChIInChI=1S/C9H17NS/c1-2-3-5-10-7-9-4-6-11-8-9/h2-3,9-10H,4-8H2,1H3/b3-2+
InChIKeyUUCMUSJMFUAMJF-NSCUHMNNSA-N
MW171.31 g/mol
LogP1.91
Rot. Bonds4

About (E)-N-(thiolan-3-ylmethyl)but-2-en-1-amine

(E)-N-(thiolan-3-ylmethyl)but-2-en-1-amine (PubChem CID 107899347) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is (E)-N-(thiolan-3-ylmethyl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-(thiolan-3-ylmethyl)but-2-en-1-amine
PubChem CID107899347
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name(E)-N-(thiolan-3-ylmethyl)but-2-en-1-amine
SMILESC/C=C/CNCC1CCSC1
InChIInChI=1S/C9H17NS/c1-2-3-5-10-7-9-4-6-11-8-9/h2-3,9-10H,4-8H2,1H3/b3-2+
InChIKeyUUCMUSJMFUAMJF-NSCUHMNNSA-N
XLogP1.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[(2-methyl-3H-thiophen-2-yl)methyl]propan-1-amine
CID 57186297
(Z)-N-methyl-3-(3-methylbutan-2-ylsulfanyl)prop-2-en-1-amine
CID 146419888
(8Z)-4-propan-2-yl-3,4,5,6,7,10-hexahydro-2H-1,6-thiazecine
CID 170149972
2-(2-methylpropylsulfanyl)-N-prop-2-enylpropan-1-amine
CID 62577354
N-prop-2-enyl-2-propylsulfanylpropan-1-amine
CID 62577543
2-butylsulfanyl-N-prop-2-enylpropan-1-amine
CID 62577844
N-[2-(2-methylpropylsulfanyl)ethyl]prop-2-en-1-amine
CID 62578848
2-butan-2-ylsulfanyl-N-prop-2-enylpropan-1-amine
CID 62579247
2-methyl-3-methylsulfanyl-N-prop-2-enylpropan-1-amine
CID 63965833
N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine
CID 80723238
N-(3-methylbut-2-enyl)thiolan-3-amine
CID 103522738
N-(3-ethylsulfanylpropyl)-3-methylbut-2-en-1-amine
CID 103529236

Frequently Asked Questions

What is the IUPAC name of (E)-N-(thiolan-3-ylmethyl)but-2-en-1-amine?
The IUPAC name of (E)-N-(thiolan-3-ylmethyl)but-2-en-1-amine (CID 107899347) is (E)-N-(thiolan-3-ylmethyl)but-2-en-1-amine.
What is the SMILES notation for (E)-N-(thiolan-3-ylmethyl)but-2-en-1-amine?
The canonical SMILES for (E)-N-(thiolan-3-ylmethyl)but-2-en-1-amine is C/C=C/CNCC1CCSC1.
What is the InChIKey of (E)-N-(thiolan-3-ylmethyl)but-2-en-1-amine?
The InChIKey is UUCMUSJMFUAMJF-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H17NS/c1-2-3-5-10-7-9-4-6-11-8-9/h2-3,9-10H,4-8H2,1H3/b3-2+.
What are the key properties of (E)-N-(thiolan-3-ylmethyl)but-2-en-1-amine?
(E)-N-(thiolan-3-ylmethyl)but-2-en-1-amine has a molecular weight of 171.31 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(thiolan-3-ylmethyl)but-2-en-1-amine is sourced from PubChem (CID 107899347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).