1-(2,2-dimethyl-4-methylsulfonylpiperidin-1-yl)ethanethiol

C10H21NO2S2 — CID 167239749

IUPAC1-(2,2-dimethyl-4-methylsulfonylpiperidin-1-yl)ethanethiol
SMILESCC(S)N1CCC(S(C)(=O)=O)CC1(C)C
InChIInChI=1S/C10H21NO2S2/c1-8(14)11-6-5-9(15(4,12)13)7-10(11,2)3/h8-9,14H,5-7H2,1-4H3
InChIKeyNQEIBXRKSJIJBT-UHFFFAOYSA-N
MW251.42 g/mol
LogP1.55
Rot. Bonds2

About 1-(2,2-dimethyl-4-methylsulfonylpiperidin-1-yl)ethanethiol

1-(2,2-dimethyl-4-methylsulfonylpiperidin-1-yl)ethanethiol (PubChem CID 167239749) has the molecular formula C10H21NO2S2 and a molecular weight of 251.42 g/mol. Its IUPAC name is 1-(2,2-dimethyl-4-methylsulfonylpiperidin-1-yl)ethanethiol.

Molecular Properties

Compound Name1-(2,2-dimethyl-4-methylsulfonylpiperidin-1-yl)ethanethiol
PubChem CID167239749
Molecular FormulaC10H21NO2S2
Molecular Weight251.42 g/mol
Exact Mass251.10
IUPAC Name1-(2,2-dimethyl-4-methylsulfonylpiperidin-1-yl)ethanethiol
SMILESCC(S)N1CCC(S(C)(=O)=O)CC1(C)C
InChIInChI=1S/C10H21NO2S2/c1-8(14)11-6-5-9(15(4,12)13)7-10(11,2)3/h8-9,14H,5-7H2,1-4H3
InChIKeyNQEIBXRKSJIJBT-UHFFFAOYSA-N
XLogP1.55
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.42
LogP ≤ 51.55
H-Bond Donors ≤ 51
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 1-(2,2-dimethyl-4-methylsulfonylpiperidin-1-yl)ethanethiol?
The IUPAC name of 1-(2,2-dimethyl-4-methylsulfonylpiperidin-1-yl)ethanethiol (CID 167239749) is 1-(2,2-dimethyl-4-methylsulfonylpiperidin-1-yl)ethanethiol.
What is the SMILES notation for 1-(2,2-dimethyl-4-methylsulfonylpiperidin-1-yl)ethanethiol?
The canonical SMILES for 1-(2,2-dimethyl-4-methylsulfonylpiperidin-1-yl)ethanethiol is CC(S)N1CCC(S(C)(=O)=O)CC1(C)C.
What is the InChIKey of 1-(2,2-dimethyl-4-methylsulfonylpiperidin-1-yl)ethanethiol?
The InChIKey is NQEIBXRKSJIJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S2/c1-8(14)11-6-5-9(15(4,12)13)7-10(11,2)3/h8-9,14H,5-7H2,1-4H3.
What are the key properties of 1-(2,2-dimethyl-4-methylsulfonylpiperidin-1-yl)ethanethiol?
1-(2,2-dimethyl-4-methylsulfonylpiperidin-1-yl)ethanethiol has a molecular weight of 251.42 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-4-methylsulfonylpiperidin-1-yl)ethanethiol is sourced from PubChem (CID 167239749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).