(Z)-2-methyl-N-[2-(5-thiabicyclo[2.1.1]hexan-2-yl)ethyl]hex-4-en-1-amine

C14H25NS — CID 155052138

IUPAC(Z)-2-methyl-N-[2-(5-thiabicyclo[2.1.1]hexan-2-yl)ethyl]hex-4-en-1-amine
SMILESC/C=C\CC(C)CNCCC1CC2CC1S2
InChIInChI=1S/C14H25NS/c1-3-4-5-11(2)10-15-7-6-12-8-13-9-14(12)16-13/h3-4,11-15H,5-10H2,1-2H3/b4-3-
InChIKeyMFXIISZGGFIPRC-ARJAWSKDSA-N
MW239.43 g/mol
LogP3.46
Rot. Bonds7

About (Z)-2-methyl-N-[2-(5-thiabicyclo[2.1.1]hexan-2-yl)ethyl]hex-4-en-1-amine

(Z)-2-methyl-N-[2-(5-thiabicyclo[2.1.1]hexan-2-yl)ethyl]hex-4-en-1-amine (PubChem CID 155052138) has the molecular formula C14H25NS and a molecular weight of 239.43 g/mol. Its IUPAC name is (Z)-2-methyl-N-[2-(5-thiabicyclo[2.1.1]hexan-2-yl)ethyl]hex-4-en-1-amine.

Molecular Properties

Compound Name(Z)-2-methyl-N-[2-(5-thiabicyclo[2.1.1]hexan-2-yl)ethyl]hex-4-en-1-amine
PubChem CID155052138
Molecular FormulaC14H25NS
Molecular Weight239.43 g/mol
Exact Mass239.17
IUPAC Name(Z)-2-methyl-N-[2-(5-thiabicyclo[2.1.1]hexan-2-yl)ethyl]hex-4-en-1-amine
SMILESC/C=C\CC(C)CNCCC1CC2CC1S2
InChIInChI=1S/C14H25NS/c1-3-4-5-11(2)10-15-7-6-12-8-13-9-14(12)16-13/h3-4,11-15H,5-10H2,1-2H3/b4-3-
InChIKeyMFXIISZGGFIPRC-ARJAWSKDSA-N
XLogP3.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.43
LogP ≤ 53.46
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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-N-[2-(5-thiabicyclo[2.1.1]hexan-2-yl)ethyl]hex-4-en-1-amine?
The IUPAC name of (Z)-2-methyl-N-[2-(5-thiabicyclo[2.1.1]hexan-2-yl)ethyl]hex-4-en-1-amine (CID 155052138) is (Z)-2-methyl-N-[2-(5-thiabicyclo[2.1.1]hexan-2-yl)ethyl]hex-4-en-1-amine.
What is the SMILES notation for (Z)-2-methyl-N-[2-(5-thiabicyclo[2.1.1]hexan-2-yl)ethyl]hex-4-en-1-amine?
The canonical SMILES for (Z)-2-methyl-N-[2-(5-thiabicyclo[2.1.1]hexan-2-yl)ethyl]hex-4-en-1-amine is C/C=C\CC(C)CNCCC1CC2CC1S2.
What is the InChIKey of (Z)-2-methyl-N-[2-(5-thiabicyclo[2.1.1]hexan-2-yl)ethyl]hex-4-en-1-amine?
The InChIKey is MFXIISZGGFIPRC-ARJAWSKDSA-N. The full InChI is InChI=1S/C14H25NS/c1-3-4-5-11(2)10-15-7-6-12-8-13-9-14(12)16-13/h3-4,11-15H,5-10H2,1-2H3/b4-3-.
What are the key properties of (Z)-2-methyl-N-[2-(5-thiabicyclo[2.1.1]hexan-2-yl)ethyl]hex-4-en-1-amine?
(Z)-2-methyl-N-[2-(5-thiabicyclo[2.1.1]hexan-2-yl)ethyl]hex-4-en-1-amine has a molecular weight of 239.43 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-N-[2-(5-thiabicyclo[2.1.1]hexan-2-yl)ethyl]hex-4-en-1-amine is sourced from PubChem (CID 155052138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).