(3R,4R)-4-amino-1-(1-sulfanylethyl)piperidin-3-ol

C7H16N2OS — CID 139572965

IUPAC(3R,4R)-4-amino-1-(1-sulfanylethyl)piperidin-3-ol
SMILESCC(S)N1CC[C@@H](N)[C@H](O)C1
InChIInChI=1S/C7H16N2OS/c1-5(11)9-3-2-6(8)7(10)4-9/h5-7,10-11H,2-4,8H2,1H3/t5?,6-,7-/m1/s1
InChIKeyNHOBGAHQOGFBID-JXBXZBNISA-N
MW176.28 g/mol
LogP-0.34
Rot. Bonds1

About (3R,4R)-4-amino-1-(1-sulfanylethyl)piperidin-3-ol

(3R,4R)-4-amino-1-(1-sulfanylethyl)piperidin-3-ol (PubChem CID 139572965) has the molecular formula C7H16N2OS and a molecular weight of 176.28 g/mol. Its IUPAC name is (3R,4R)-4-amino-1-(1-sulfanylethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-amino-1-(1-sulfanylethyl)piperidin-3-ol
PubChem CID139572965
Molecular FormulaC7H16N2OS
Molecular Weight176.28 g/mol
Exact Mass176.10
IUPAC Name(3R,4R)-4-amino-1-(1-sulfanylethyl)piperidin-3-ol
SMILESCC(S)N1CC[C@@H](N)[C@H](O)C1
InChIInChI=1S/C7H16N2OS/c1-5(11)9-3-2-6(8)7(10)4-9/h5-7,10-11H,2-4,8H2,1H3/t5?,6-,7-/m1/s1
InChIKeyNHOBGAHQOGFBID-JXBXZBNISA-N
XLogP-0.34
TPSA49.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-amino-1-(1-sulfanylethyl)piperidin-3-ol?
The IUPAC name of (3R,4R)-4-amino-1-(1-sulfanylethyl)piperidin-3-ol (CID 139572965) is (3R,4R)-4-amino-1-(1-sulfanylethyl)piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-amino-1-(1-sulfanylethyl)piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-amino-1-(1-sulfanylethyl)piperidin-3-ol is CC(S)N1CC[C@@H](N)[C@H](O)C1.
What is the InChIKey of (3R,4R)-4-amino-1-(1-sulfanylethyl)piperidin-3-ol?
The InChIKey is NHOBGAHQOGFBID-JXBXZBNISA-N. The full InChI is InChI=1S/C7H16N2OS/c1-5(11)9-3-2-6(8)7(10)4-9/h5-7,10-11H,2-4,8H2,1H3/t5?,6-,7-/m1/s1.
What are the key properties of (3R,4R)-4-amino-1-(1-sulfanylethyl)piperidin-3-ol?
(3R,4R)-4-amino-1-(1-sulfanylethyl)piperidin-3-ol has a molecular weight of 176.28 g/mol, XLogP of -0.34, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-amino-1-(1-sulfanylethyl)piperidin-3-ol is sourced from PubChem (CID 139572965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).