[1-(methylamino)-2-[2-(2-methylsulfonylethylsulfanyl)ethyl]cyclopentyl]methanol

C12H25NO3S2 — CID 79581023

IUPAC[1-(methylamino)-2-[2-(2-methylsulfonylethylsulfanyl)ethyl]cyclopentyl]methanol
SMILESCNC1(CO)CCCC1CCSCCS(C)(=O)=O
InChIInChI=1S/C12H25NO3S2/c1-13-12(10-14)6-3-4-11(12)5-7-17-8-9-18(2,15)16/h11,13-14H,3-10H2,1-2H3
InChIKeyJFMRFGZBKFUVFD-UHFFFAOYSA-N
MW295.47 g/mol
LogP0.90
Rot. Bonds8

About [1-(methylamino)-2-[2-(2-methylsulfonylethylsulfanyl)ethyl]cyclopentyl]methanol

[1-(methylamino)-2-[2-(2-methylsulfonylethylsulfanyl)ethyl]cyclopentyl]methanol (PubChem CID 79581023) has the molecular formula C12H25NO3S2 and a molecular weight of 295.47 g/mol. Its IUPAC name is [1-(methylamino)-2-[2-(2-methylsulfonylethylsulfanyl)ethyl]cyclopentyl]methanol.

Molecular Properties

Compound Name[1-(methylamino)-2-[2-(2-methylsulfonylethylsulfanyl)ethyl]cyclopentyl]methanol
PubChem CID79581023
Molecular FormulaC12H25NO3S2
Molecular Weight295.47 g/mol
Exact Mass295.13
IUPAC Name[1-(methylamino)-2-[2-(2-methylsulfonylethylsulfanyl)ethyl]cyclopentyl]methanol
SMILESCNC1(CO)CCCC1CCSCCS(C)(=O)=O
InChIInChI=1S/C12H25NO3S2/c1-13-12(10-14)6-3-4-11(12)5-7-17-8-9-18(2,15)16/h11,13-14H,3-10H2,1-2H3
InChIKeyJFMRFGZBKFUVFD-UHFFFAOYSA-N
XLogP0.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(methylamino)-2-[2-(2-methylsulfonylethylsulfanyl)ethyl]cyclopentyl]methanol?
The IUPAC name of [1-(methylamino)-2-[2-(2-methylsulfonylethylsulfanyl)ethyl]cyclopentyl]methanol (CID 79581023) is [1-(methylamino)-2-[2-(2-methylsulfonylethylsulfanyl)ethyl]cyclopentyl]methanol.
What is the SMILES notation for [1-(methylamino)-2-[2-(2-methylsulfonylethylsulfanyl)ethyl]cyclopentyl]methanol?
The canonical SMILES for [1-(methylamino)-2-[2-(2-methylsulfonylethylsulfanyl)ethyl]cyclopentyl]methanol is CNC1(CO)CCCC1CCSCCS(C)(=O)=O.
What is the InChIKey of [1-(methylamino)-2-[2-(2-methylsulfonylethylsulfanyl)ethyl]cyclopentyl]methanol?
The InChIKey is JFMRFGZBKFUVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S2/c1-13-12(10-14)6-3-4-11(12)5-7-17-8-9-18(2,15)16/h11,13-14H,3-10H2,1-2H3.
What are the key properties of [1-(methylamino)-2-[2-(2-methylsulfonylethylsulfanyl)ethyl]cyclopentyl]methanol?
[1-(methylamino)-2-[2-(2-methylsulfonylethylsulfanyl)ethyl]cyclopentyl]methanol has a molecular weight of 295.47 g/mol, XLogP of 0.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(methylamino)-2-[2-(2-methylsulfonylethylsulfanyl)ethyl]cyclopentyl]methanol is sourced from PubChem (CID 79581023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).