2-methyl-6-methylsulfonyl-2-pyrrolidin-1-ylhexan-3-ol

C12H25NO3S — CID 79056525

IUPAC2-methyl-6-methylsulfonyl-2-pyrrolidin-1-ylhexan-3-ol
SMILESCC(C)(C(O)CCCS(C)(=O)=O)N1CCCC1
InChIInChI=1S/C12H25NO3S/c1-12(2,13-8-4-5-9-13)11(14)7-6-10-17(3,15)16/h11,14H,4-10H2,1-3H3
InChIKeyNVJMBAFTYYTTTO-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.05
Rot. Bonds6

About 2-methyl-6-methylsulfonyl-2-pyrrolidin-1-ylhexan-3-ol

2-methyl-6-methylsulfonyl-2-pyrrolidin-1-ylhexan-3-ol (PubChem CID 79056525) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is 2-methyl-6-methylsulfonyl-2-pyrrolidin-1-ylhexan-3-ol.

Molecular Properties

Compound Name2-methyl-6-methylsulfonyl-2-pyrrolidin-1-ylhexan-3-ol
PubChem CID79056525
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name2-methyl-6-methylsulfonyl-2-pyrrolidin-1-ylhexan-3-ol
SMILESCC(C)(C(O)CCCS(C)(=O)=O)N1CCCC1
InChIInChI=1S/C12H25NO3S/c1-12(2,13-8-4-5-9-13)11(14)7-6-10-17(3,15)16/h11,14H,4-10H2,1-3H3
InChIKeyNVJMBAFTYYTTTO-UHFFFAOYSA-N
XLogP1.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-methylsulfonyl-2-pyrrolidin-1-ylhexan-3-ol?
The IUPAC name of 2-methyl-6-methylsulfonyl-2-pyrrolidin-1-ylhexan-3-ol (CID 79056525) is 2-methyl-6-methylsulfonyl-2-pyrrolidin-1-ylhexan-3-ol.
What is the SMILES notation for 2-methyl-6-methylsulfonyl-2-pyrrolidin-1-ylhexan-3-ol?
The canonical SMILES for 2-methyl-6-methylsulfonyl-2-pyrrolidin-1-ylhexan-3-ol is CC(C)(C(O)CCCS(C)(=O)=O)N1CCCC1.
What is the InChIKey of 2-methyl-6-methylsulfonyl-2-pyrrolidin-1-ylhexan-3-ol?
The InChIKey is NVJMBAFTYYTTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-12(2,13-8-4-5-9-13)11(14)7-6-10-17(3,15)16/h11,14H,4-10H2,1-3H3.
What are the key properties of 2-methyl-6-methylsulfonyl-2-pyrrolidin-1-ylhexan-3-ol?
2-methyl-6-methylsulfonyl-2-pyrrolidin-1-ylhexan-3-ol has a molecular weight of 263.40 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-methylsulfonyl-2-pyrrolidin-1-ylhexan-3-ol is sourced from PubChem (CID 79056525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).