(2S)-2-[(2S)-pyrrolidin-2-yl]but-3-yn-2-ol;sulfane

C8H17NOS2 — CID 167598159

IUPAC(2S)-2-[(2S)-pyrrolidin-2-yl]but-3-yn-2-ol;sulfane
SMILESC#C[C@](C)(O)[C@@H]1CCCN1.S.S
InChIInChI=1S/C8H13NO.2H2S/c1-3-8(2,10)7-5-4-6-9-7;;/h1,7,9-10H,4-6H2,2H3;2*1H2/t7-,8-;;/m0../s1
InChIKeyJJARDIXXOAKQPI-FOMWZSOGSA-N
MW207.36 g/mol
LogP0.35
Rot. Bonds1

About (2S)-2-[(2S)-pyrrolidin-2-yl]but-3-yn-2-ol;sulfane

(2S)-2-[(2S)-pyrrolidin-2-yl]but-3-yn-2-ol;sulfane (PubChem CID 167598159) has the molecular formula C8H17NOS2 and a molecular weight of 207.36 g/mol. Its IUPAC name is (2S)-2-[(2S)-pyrrolidin-2-yl]but-3-yn-2-ol;sulfane.

Molecular Properties

Compound Name(2S)-2-[(2S)-pyrrolidin-2-yl]but-3-yn-2-ol;sulfane
PubChem CID167598159
Molecular FormulaC8H17NOS2
Molecular Weight207.36 g/mol
Exact Mass207.08
IUPAC Name(2S)-2-[(2S)-pyrrolidin-2-yl]but-3-yn-2-ol;sulfane
SMILESC#C[C@](C)(O)[C@@H]1CCCN1.S.S
InChIInChI=1S/C8H13NO.2H2S/c1-3-8(2,10)7-5-4-6-9-7;;/h1,7,9-10H,4-6H2,2H3;2*1H2/t7-,8-;;/m0../s1
InChIKeyJJARDIXXOAKQPI-FOMWZSOGSA-N
XLogP0.35
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.36
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-pyrrolidin-2-yl]but-3-yn-2-ol;sulfane?
The IUPAC name of (2S)-2-[(2S)-pyrrolidin-2-yl]but-3-yn-2-ol;sulfane (CID 167598159) is (2S)-2-[(2S)-pyrrolidin-2-yl]but-3-yn-2-ol;sulfane.
What is the SMILES notation for (2S)-2-[(2S)-pyrrolidin-2-yl]but-3-yn-2-ol;sulfane?
The canonical SMILES for (2S)-2-[(2S)-pyrrolidin-2-yl]but-3-yn-2-ol;sulfane is C#C[C@](C)(O)[C@@H]1CCCN1.S.S.
What is the InChIKey of (2S)-2-[(2S)-pyrrolidin-2-yl]but-3-yn-2-ol;sulfane?
The InChIKey is JJARDIXXOAKQPI-FOMWZSOGSA-N. The full InChI is InChI=1S/C8H13NO.2H2S/c1-3-8(2,10)7-5-4-6-9-7;;/h1,7,9-10H,4-6H2,2H3;2*1H2/t7-,8-;;/m0../s1.
What are the key properties of (2S)-2-[(2S)-pyrrolidin-2-yl]but-3-yn-2-ol;sulfane?
(2S)-2-[(2S)-pyrrolidin-2-yl]but-3-yn-2-ol;sulfane has a molecular weight of 207.36 g/mol, XLogP of 0.35, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-pyrrolidin-2-yl]but-3-yn-2-ol;sulfane is sourced from PubChem (CID 167598159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).