1-[(3R,4S)-4-methylsulfanyloxolan-3-yl]piperazine

C9H18N2OS — CID 67271131

IUPAC1-[(3R,4S)-4-methylsulfanyloxolan-3-yl]piperazine
SMILESCS[C@@H]1COC[C@H]1N1CCNCC1
InChIInChI=1S/C9H18N2OS/c1-13-9-7-12-6-8(9)11-4-2-10-3-5-11/h8-10H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyPAMXYZZHYBAOIL-RKDXNWHRSA-N
MW202.32 g/mol
LogP0.02
Rot. Bonds2

About 1-[(3R,4S)-4-methylsulfanyloxolan-3-yl]piperazine

1-[(3R,4S)-4-methylsulfanyloxolan-3-yl]piperazine (PubChem CID 67271131) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 1-[(3R,4S)-4-methylsulfanyloxolan-3-yl]piperazine.

Molecular Properties

Compound Name1-[(3R,4S)-4-methylsulfanyloxolan-3-yl]piperazine
PubChem CID67271131
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name1-[(3R,4S)-4-methylsulfanyloxolan-3-yl]piperazine
SMILESCS[C@@H]1COC[C@H]1N1CCNCC1
InChIInChI=1S/C9H18N2OS/c1-13-9-7-12-6-8(9)11-4-2-10-3-5-11/h8-10H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyPAMXYZZHYBAOIL-RKDXNWHRSA-N
XLogP0.02
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-methylsulfanyloxolan-3-yl]piperazine?
The IUPAC name of 1-[(3R,4S)-4-methylsulfanyloxolan-3-yl]piperazine (CID 67271131) is 1-[(3R,4S)-4-methylsulfanyloxolan-3-yl]piperazine.
What is the SMILES notation for 1-[(3R,4S)-4-methylsulfanyloxolan-3-yl]piperazine?
The canonical SMILES for 1-[(3R,4S)-4-methylsulfanyloxolan-3-yl]piperazine is CS[C@@H]1COC[C@H]1N1CCNCC1.
What is the InChIKey of 1-[(3R,4S)-4-methylsulfanyloxolan-3-yl]piperazine?
The InChIKey is PAMXYZZHYBAOIL-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-13-9-7-12-6-8(9)11-4-2-10-3-5-11/h8-10H,2-7H2,1H3/t8-,9-/m1/s1.
What are the key properties of 1-[(3R,4S)-4-methylsulfanyloxolan-3-yl]piperazine?
1-[(3R,4S)-4-methylsulfanyloxolan-3-yl]piperazine has a molecular weight of 202.32 g/mol, XLogP of 0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-methylsulfanyloxolan-3-yl]piperazine is sourced from PubChem (CID 67271131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).