(Z,1R,2S)-2-methyl-1-propan-2-ylsulfanyloct-3-en-1-amine

C12H25NS — CID 121264962

IUPAC(Z,1R,2S)-2-methyl-1-propan-2-ylsulfanyloct-3-en-1-amine
SMILESCCCC/C=C\[C@H](C)[C@H](N)SC(C)C
InChIInChI=1S/C12H25NS/c1-5-6-7-8-9-11(4)12(13)14-10(2)3/h8-12H,5-7,13H2,1-4H3/b9-8-/t11-,12+/m0/s1
InChIKeyFPUJHLCZPNGLOP-RZRXIGATSA-N
MW215.41 g/mol
LogP3.80
Rot. Bonds7

About (Z,1R,2S)-2-methyl-1-propan-2-ylsulfanyloct-3-en-1-amine

(Z,1R,2S)-2-methyl-1-propan-2-ylsulfanyloct-3-en-1-amine (PubChem CID 121264962) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is (Z,1R,2S)-2-methyl-1-propan-2-ylsulfanyloct-3-en-1-amine.

Molecular Properties

Compound Name(Z,1R,2S)-2-methyl-1-propan-2-ylsulfanyloct-3-en-1-amine
PubChem CID121264962
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC Name(Z,1R,2S)-2-methyl-1-propan-2-ylsulfanyloct-3-en-1-amine
SMILESCCCC/C=C\[C@H](C)[C@H](N)SC(C)C
InChIInChI=1S/C12H25NS/c1-5-6-7-8-9-11(4)12(13)14-10(2)3/h8-12H,5-7,13H2,1-4H3/b9-8-/t11-,12+/m0/s1
InChIKeyFPUJHLCZPNGLOP-RZRXIGATSA-N
XLogP3.80
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,1R,2S)-2-methyl-1-propan-2-ylsulfanyloct-3-en-1-amine?
The IUPAC name of (Z,1R,2S)-2-methyl-1-propan-2-ylsulfanyloct-3-en-1-amine (CID 121264962) is (Z,1R,2S)-2-methyl-1-propan-2-ylsulfanyloct-3-en-1-amine.
What is the SMILES notation for (Z,1R,2S)-2-methyl-1-propan-2-ylsulfanyloct-3-en-1-amine?
The canonical SMILES for (Z,1R,2S)-2-methyl-1-propan-2-ylsulfanyloct-3-en-1-amine is CCCC/C=C\[C@H](C)[C@H](N)SC(C)C.
What is the InChIKey of (Z,1R,2S)-2-methyl-1-propan-2-ylsulfanyloct-3-en-1-amine?
The InChIKey is FPUJHLCZPNGLOP-RZRXIGATSA-N. The full InChI is InChI=1S/C12H25NS/c1-5-6-7-8-9-11(4)12(13)14-10(2)3/h8-12H,5-7,13H2,1-4H3/b9-8-/t11-,12+/m0/s1.
What are the key properties of (Z,1R,2S)-2-methyl-1-propan-2-ylsulfanyloct-3-en-1-amine?
(Z,1R,2S)-2-methyl-1-propan-2-ylsulfanyloct-3-en-1-amine has a molecular weight of 215.41 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,1R,2S)-2-methyl-1-propan-2-ylsulfanyloct-3-en-1-amine is sourced from PubChem (CID 121264962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).