2-[hydroxymethyl(2-methylsulfonylethyl)amino]-4-methylpentan-1-ol

C10H23NO4S — CID 174108431

IUPAC2-[hydroxymethyl(2-methylsulfonylethyl)amino]-4-methylpentan-1-ol
SMILESCC(C)CC(CO)N(CO)CCS(C)(=O)=O
InChIInChI=1S/C10H23NO4S/c1-9(2)6-10(7-12)11(8-13)4-5-16(3,14)15/h9-10,12-13H,4-8H2,1-3H3
InChIKeyXWJUMZRFEZPLDX-UHFFFAOYSA-N
MW253.36 g/mol
LogP-0.31
Rot. Bonds8

About 2-[hydroxymethyl(2-methylsulfonylethyl)amino]-4-methylpentan-1-ol

2-[hydroxymethyl(2-methylsulfonylethyl)amino]-4-methylpentan-1-ol (PubChem CID 174108431) has the molecular formula C10H23NO4S and a molecular weight of 253.36 g/mol. Its IUPAC name is 2-[hydroxymethyl(2-methylsulfonylethyl)amino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name2-[hydroxymethyl(2-methylsulfonylethyl)amino]-4-methylpentan-1-ol
PubChem CID174108431
Molecular FormulaC10H23NO4S
Molecular Weight253.36 g/mol
Exact Mass253.13
IUPAC Name2-[hydroxymethyl(2-methylsulfonylethyl)amino]-4-methylpentan-1-ol
SMILESCC(C)CC(CO)N(CO)CCS(C)(=O)=O
InChIInChI=1S/C10H23NO4S/c1-9(2)6-10(7-12)11(8-13)4-5-16(3,14)15/h9-10,12-13H,4-8H2,1-3H3
InChIKeyXWJUMZRFEZPLDX-UHFFFAOYSA-N
XLogP-0.31
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.36
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxymethyl(2-methylsulfonylethyl)amino]-4-methylpentan-1-ol?
The IUPAC name of 2-[hydroxymethyl(2-methylsulfonylethyl)amino]-4-methylpentan-1-ol (CID 174108431) is 2-[hydroxymethyl(2-methylsulfonylethyl)amino]-4-methylpentan-1-ol.
What is the SMILES notation for 2-[hydroxymethyl(2-methylsulfonylethyl)amino]-4-methylpentan-1-ol?
The canonical SMILES for 2-[hydroxymethyl(2-methylsulfonylethyl)amino]-4-methylpentan-1-ol is CC(C)CC(CO)N(CO)CCS(C)(=O)=O.
What is the InChIKey of 2-[hydroxymethyl(2-methylsulfonylethyl)amino]-4-methylpentan-1-ol?
The InChIKey is XWJUMZRFEZPLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO4S/c1-9(2)6-10(7-12)11(8-13)4-5-16(3,14)15/h9-10,12-13H,4-8H2,1-3H3.
What are the key properties of 2-[hydroxymethyl(2-methylsulfonylethyl)amino]-4-methylpentan-1-ol?
2-[hydroxymethyl(2-methylsulfonylethyl)amino]-4-methylpentan-1-ol has a molecular weight of 253.36 g/mol, XLogP of -0.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxymethyl(2-methylsulfonylethyl)amino]-4-methylpentan-1-ol is sourced from PubChem (CID 174108431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).