(1R,2S)-2-ethenyl-1-propan-2-ylsulfanyloctan-1-amine

C13H27NS — CID 121264960

IUPAC(1R,2S)-2-ethenyl-1-propan-2-ylsulfanyloctan-1-amine
SMILESC=C[C@H](CCCCCC)[C@H](N)SC(C)C
InChIInChI=1S/C13H27NS/c1-5-7-8-9-10-12(6-2)13(14)15-11(3)4/h6,11-13H,2,5,7-10,14H2,1,3-4H3/t12-,13-/m1/s1
InChIKeySUGMMGVQXRUUNS-CHWSQXEVSA-N
MW229.43 g/mol
LogP4.19
Rot. Bonds9

About (1R,2S)-2-ethenyl-1-propan-2-ylsulfanyloctan-1-amine

(1R,2S)-2-ethenyl-1-propan-2-ylsulfanyloctan-1-amine (PubChem CID 121264960) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is (1R,2S)-2-ethenyl-1-propan-2-ylsulfanyloctan-1-amine.

Molecular Properties

Compound Name(1R,2S)-2-ethenyl-1-propan-2-ylsulfanyloctan-1-amine
PubChem CID121264960
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC Name(1R,2S)-2-ethenyl-1-propan-2-ylsulfanyloctan-1-amine
SMILESC=C[C@H](CCCCCC)[C@H](N)SC(C)C
InChIInChI=1S/C13H27NS/c1-5-7-8-9-10-12(6-2)13(14)15-11(3)4/h6,11-13H,2,5,7-10,14H2,1,3-4H3/t12-,13-/m1/s1
InChIKeySUGMMGVQXRUUNS-CHWSQXEVSA-N
XLogP4.19
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 54.19
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 (1R,2S)-2-ethenyl-1-propan-2-ylsulfanyloctan-1-amine?
The IUPAC name of (1R,2S)-2-ethenyl-1-propan-2-ylsulfanyloctan-1-amine (CID 121264960) is (1R,2S)-2-ethenyl-1-propan-2-ylsulfanyloctan-1-amine.
What is the SMILES notation for (1R,2S)-2-ethenyl-1-propan-2-ylsulfanyloctan-1-amine?
The canonical SMILES for (1R,2S)-2-ethenyl-1-propan-2-ylsulfanyloctan-1-amine is C=C[C@H](CCCCCC)[C@H](N)SC(C)C.
What is the InChIKey of (1R,2S)-2-ethenyl-1-propan-2-ylsulfanyloctan-1-amine?
The InChIKey is SUGMMGVQXRUUNS-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H27NS/c1-5-7-8-9-10-12(6-2)13(14)15-11(3)4/h6,11-13H,2,5,7-10,14H2,1,3-4H3/t12-,13-/m1/s1.
What are the key properties of (1R,2S)-2-ethenyl-1-propan-2-ylsulfanyloctan-1-amine?
(1R,2S)-2-ethenyl-1-propan-2-ylsulfanyloctan-1-amine has a molecular weight of 229.43 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-ethenyl-1-propan-2-ylsulfanyloctan-1-amine is sourced from PubChem (CID 121264960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).