ethane;(3S)-3-methyl-5-(3-sulfanylpyrrolidin-3-yl)piperidine-3-thiol

C12H26N2S2 — CID 145225005

IUPACethane;(3S)-3-methyl-5-(3-sulfanylpyrrolidin-3-yl)piperidine-3-thiol
SMILESCC.C[C@@]1(S)CNCC(C2(S)CCNC2)C1
InChIInChI=1S/C10H20N2S2.C2H6/c1-9(13)4-8(5-12-6-9)10(14)2-3-11-7-10;1-2/h8,11-14H,2-7H2,1H3;1-2H3/t8?,9-,10?;/m0./s1
InChIKeyBYIIAGAEBPUJIW-WUWPOBJPSA-N
MW262.49 g/mol
LogP1.97
Rot. Bonds1

About ethane;(3S)-3-methyl-5-(3-sulfanylpyrrolidin-3-yl)piperidine-3-thiol

ethane;(3S)-3-methyl-5-(3-sulfanylpyrrolidin-3-yl)piperidine-3-thiol (PubChem CID 145225005) has the molecular formula C12H26N2S2 and a molecular weight of 262.49 g/mol. Its IUPAC name is ethane;(3S)-3-methyl-5-(3-sulfanylpyrrolidin-3-yl)piperidine-3-thiol.

Molecular Properties

Compound Nameethane;(3S)-3-methyl-5-(3-sulfanylpyrrolidin-3-yl)piperidine-3-thiol
PubChem CID145225005
Molecular FormulaC12H26N2S2
Molecular Weight262.49 g/mol
Exact Mass262.15
IUPAC Nameethane;(3S)-3-methyl-5-(3-sulfanylpyrrolidin-3-yl)piperidine-3-thiol
SMILESCC.C[C@@]1(S)CNCC(C2(S)CCNC2)C1
InChIInChI=1S/C10H20N2S2.C2H6/c1-9(13)4-8(5-12-6-9)10(14)2-3-11-7-10;1-2/h8,11-14H,2-7H2,1H3;1-2H3/t8?,9-,10?;/m0./s1
InChIKeyBYIIAGAEBPUJIW-WUWPOBJPSA-N
XLogP1.97
TPSA24.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.49
LogP ≤ 51.97
H-Bond Donors ≤ 54
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 ethane;(3S)-3-methyl-5-(3-sulfanylpyrrolidin-3-yl)piperidine-3-thiol?
The IUPAC name of ethane;(3S)-3-methyl-5-(3-sulfanylpyrrolidin-3-yl)piperidine-3-thiol (CID 145225005) is ethane;(3S)-3-methyl-5-(3-sulfanylpyrrolidin-3-yl)piperidine-3-thiol.
What is the SMILES notation for ethane;(3S)-3-methyl-5-(3-sulfanylpyrrolidin-3-yl)piperidine-3-thiol?
The canonical SMILES for ethane;(3S)-3-methyl-5-(3-sulfanylpyrrolidin-3-yl)piperidine-3-thiol is CC.C[C@@]1(S)CNCC(C2(S)CCNC2)C1.
What is the InChIKey of ethane;(3S)-3-methyl-5-(3-sulfanylpyrrolidin-3-yl)piperidine-3-thiol?
The InChIKey is BYIIAGAEBPUJIW-WUWPOBJPSA-N. The full InChI is InChI=1S/C10H20N2S2.C2H6/c1-9(13)4-8(5-12-6-9)10(14)2-3-11-7-10;1-2/h8,11-14H,2-7H2,1H3;1-2H3/t8?,9-,10?;/m0./s1.
What are the key properties of ethane;(3S)-3-methyl-5-(3-sulfanylpyrrolidin-3-yl)piperidine-3-thiol?
ethane;(3S)-3-methyl-5-(3-sulfanylpyrrolidin-3-yl)piperidine-3-thiol has a molecular weight of 262.49 g/mol, XLogP of 1.97, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3S)-3-methyl-5-(3-sulfanylpyrrolidin-3-yl)piperidine-3-thiol is sourced from PubChem (CID 145225005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).