(4R,6R)-6-(2-aminoethyl)-7-methyl-6-sulfanyloct-7-en-4-ol

C11H23NOS — CID 138548395

IUPAC(4R,6R)-6-(2-aminoethyl)-7-methyl-6-sulfanyloct-7-en-4-ol
SMILESC=C(C)[C@@](S)(CCN)C[C@H](O)CCC
InChIInChI=1S/C11H23NOS/c1-4-5-10(13)8-11(14,6-7-12)9(2)3/h10,13-14H,2,4-8,12H2,1,3H3/t10-,11-/m1/s1
InChIKeyZYADFSOWRIMLNH-GHMZBOCLSA-N
MW217.38 g/mol
LogP2.13
Rot. Bonds7

About (4R,6R)-6-(2-aminoethyl)-7-methyl-6-sulfanyloct-7-en-4-ol

(4R,6R)-6-(2-aminoethyl)-7-methyl-6-sulfanyloct-7-en-4-ol (PubChem CID 138548395) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is (4R,6R)-6-(2-aminoethyl)-7-methyl-6-sulfanyloct-7-en-4-ol.

Molecular Properties

Compound Name(4R,6R)-6-(2-aminoethyl)-7-methyl-6-sulfanyloct-7-en-4-ol
PubChem CID138548395
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC Name(4R,6R)-6-(2-aminoethyl)-7-methyl-6-sulfanyloct-7-en-4-ol
SMILESC=C(C)[C@@](S)(CCN)C[C@H](O)CCC
InChIInChI=1S/C11H23NOS/c1-4-5-10(13)8-11(14,6-7-12)9(2)3/h10,13-14H,2,4-8,12H2,1,3H3/t10-,11-/m1/s1
InChIKeyZYADFSOWRIMLNH-GHMZBOCLSA-N
XLogP2.13
TPSA46.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-(2-aminoethyl)-7-methyl-6-sulfanyloct-7-en-4-ol?
The IUPAC name of (4R,6R)-6-(2-aminoethyl)-7-methyl-6-sulfanyloct-7-en-4-ol (CID 138548395) is (4R,6R)-6-(2-aminoethyl)-7-methyl-6-sulfanyloct-7-en-4-ol.
What is the SMILES notation for (4R,6R)-6-(2-aminoethyl)-7-methyl-6-sulfanyloct-7-en-4-ol?
The canonical SMILES for (4R,6R)-6-(2-aminoethyl)-7-methyl-6-sulfanyloct-7-en-4-ol is C=C(C)[C@@](S)(CCN)C[C@H](O)CCC.
What is the InChIKey of (4R,6R)-6-(2-aminoethyl)-7-methyl-6-sulfanyloct-7-en-4-ol?
The InChIKey is ZYADFSOWRIMLNH-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H23NOS/c1-4-5-10(13)8-11(14,6-7-12)9(2)3/h10,13-14H,2,4-8,12H2,1,3H3/t10-,11-/m1/s1.
What are the key properties of (4R,6R)-6-(2-aminoethyl)-7-methyl-6-sulfanyloct-7-en-4-ol?
(4R,6R)-6-(2-aminoethyl)-7-methyl-6-sulfanyloct-7-en-4-ol has a molecular weight of 217.38 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-(2-aminoethyl)-7-methyl-6-sulfanyloct-7-en-4-ol is sourced from PubChem (CID 138548395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).