(2S)-5-[2-[2-[(1-propan-2-ylcyclopropyl)amino]ethoxy]ethoxy]pentane-2-thiol

C15H31NO2S — CID 167191758

IUPAC(2S)-5-[2-[2-[(1-propan-2-ylcyclopropyl)amino]ethoxy]ethoxy]pentane-2-thiol
SMILESCC(C)C1(NCCOCCOCCC[C@H](C)S)CC1
InChIInChI=1S/C15H31NO2S/c1-13(2)15(6-7-15)16-8-10-18-12-11-17-9-4-5-14(3)19/h13-14,16,19H,4-12H2,1-3H3/t14-/m0/s1
InChIKeyOKAAHVUDRJPXSO-AWEZNQCLSA-N
MW289.49 g/mol
LogP2.90
Rot. Bonds12

About (2S)-5-[2-[2-[(1-propan-2-ylcyclopropyl)amino]ethoxy]ethoxy]pentane-2-thiol

(2S)-5-[2-[2-[(1-propan-2-ylcyclopropyl)amino]ethoxy]ethoxy]pentane-2-thiol (PubChem CID 167191758) has the molecular formula C15H31NO2S and a molecular weight of 289.49 g/mol. Its IUPAC name is (2S)-5-[2-[2-[(1-propan-2-ylcyclopropyl)amino]ethoxy]ethoxy]pentane-2-thiol.

Molecular Properties

Compound Name(2S)-5-[2-[2-[(1-propan-2-ylcyclopropyl)amino]ethoxy]ethoxy]pentane-2-thiol
PubChem CID167191758
Molecular FormulaC15H31NO2S
Molecular Weight289.49 g/mol
Exact Mass289.21
IUPAC Name(2S)-5-[2-[2-[(1-propan-2-ylcyclopropyl)amino]ethoxy]ethoxy]pentane-2-thiol
SMILESCC(C)C1(NCCOCCOCCC[C@H](C)S)CC1
InChIInChI=1S/C15H31NO2S/c1-13(2)15(6-7-15)16-8-10-18-12-11-17-9-4-5-14(3)19/h13-14,16,19H,4-12H2,1-3H3/t14-/m0/s1
InChIKeyOKAAHVUDRJPXSO-AWEZNQCLSA-N
XLogP2.90
TPSA30.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.49
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-[2-[2-[(1-propan-2-ylcyclopropyl)amino]ethoxy]ethoxy]pentane-2-thiol?
The IUPAC name of (2S)-5-[2-[2-[(1-propan-2-ylcyclopropyl)amino]ethoxy]ethoxy]pentane-2-thiol (CID 167191758) is (2S)-5-[2-[2-[(1-propan-2-ylcyclopropyl)amino]ethoxy]ethoxy]pentane-2-thiol.
What is the SMILES notation for (2S)-5-[2-[2-[(1-propan-2-ylcyclopropyl)amino]ethoxy]ethoxy]pentane-2-thiol?
The canonical SMILES for (2S)-5-[2-[2-[(1-propan-2-ylcyclopropyl)amino]ethoxy]ethoxy]pentane-2-thiol is CC(C)C1(NCCOCCOCCC[C@H](C)S)CC1.
What is the InChIKey of (2S)-5-[2-[2-[(1-propan-2-ylcyclopropyl)amino]ethoxy]ethoxy]pentane-2-thiol?
The InChIKey is OKAAHVUDRJPXSO-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H31NO2S/c1-13(2)15(6-7-15)16-8-10-18-12-11-17-9-4-5-14(3)19/h13-14,16,19H,4-12H2,1-3H3/t14-/m0/s1.
What are the key properties of (2S)-5-[2-[2-[(1-propan-2-ylcyclopropyl)amino]ethoxy]ethoxy]pentane-2-thiol?
(2S)-5-[2-[2-[(1-propan-2-ylcyclopropyl)amino]ethoxy]ethoxy]pentane-2-thiol has a molecular weight of 289.49 g/mol, XLogP of 2.90, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[2-[2-[(1-propan-2-ylcyclopropyl)amino]ethoxy]ethoxy]pentane-2-thiol is sourced from PubChem (CID 167191758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).