[4-[2-(2-hydroxyethoxy)ethylsulfanyl]-2-methylbutan-2-yl]carbamic acid

C10H21NO4S — CID 123413355

IUPAC[4-[2-(2-hydroxyethoxy)ethylsulfanyl]-2-methylbutan-2-yl]carbamic acid
SMILESCC(C)(CCSCCOCCO)NC(=O)O
InChIInChI=1S/C10H21NO4S/c1-10(2,11-9(13)14)3-7-16-8-6-15-5-4-12/h11-12H,3-8H2,1-2H3,(H,13,14)
InChIKeyJGQWJNJBZNENDA-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.16
Rot. Bonds9

About [4-[2-(2-hydroxyethoxy)ethylsulfanyl]-2-methylbutan-2-yl]carbamic acid

[4-[2-(2-hydroxyethoxy)ethylsulfanyl]-2-methylbutan-2-yl]carbamic acid (PubChem CID 123413355) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is [4-[2-(2-hydroxyethoxy)ethylsulfanyl]-2-methylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-[2-(2-hydroxyethoxy)ethylsulfanyl]-2-methylbutan-2-yl]carbamic acid
PubChem CID123413355
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC Name[4-[2-(2-hydroxyethoxy)ethylsulfanyl]-2-methylbutan-2-yl]carbamic acid
SMILESCC(C)(CCSCCOCCO)NC(=O)O
InChIInChI=1S/C10H21NO4S/c1-10(2,11-9(13)14)3-7-16-8-6-15-5-4-12/h11-12H,3-8H2,1-2H3,(H,13,14)
InChIKeyJGQWJNJBZNENDA-UHFFFAOYSA-N
XLogP1.16
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 [4-[2-(2-hydroxyethoxy)ethylsulfanyl]-2-methylbutan-2-yl]carbamic acid?
The IUPAC name of [4-[2-(2-hydroxyethoxy)ethylsulfanyl]-2-methylbutan-2-yl]carbamic acid (CID 123413355) is [4-[2-(2-hydroxyethoxy)ethylsulfanyl]-2-methylbutan-2-yl]carbamic acid.
What is the SMILES notation for [4-[2-(2-hydroxyethoxy)ethylsulfanyl]-2-methylbutan-2-yl]carbamic acid?
The canonical SMILES for [4-[2-(2-hydroxyethoxy)ethylsulfanyl]-2-methylbutan-2-yl]carbamic acid is CC(C)(CCSCCOCCO)NC(=O)O.
What is the InChIKey of [4-[2-(2-hydroxyethoxy)ethylsulfanyl]-2-methylbutan-2-yl]carbamic acid?
The InChIKey is JGQWJNJBZNENDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4S/c1-10(2,11-9(13)14)3-7-16-8-6-15-5-4-12/h11-12H,3-8H2,1-2H3,(H,13,14).
What are the key properties of [4-[2-(2-hydroxyethoxy)ethylsulfanyl]-2-methylbutan-2-yl]carbamic acid?
[4-[2-(2-hydroxyethoxy)ethylsulfanyl]-2-methylbutan-2-yl]carbamic acid has a molecular weight of 251.35 g/mol, XLogP of 1.16, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-hydroxyethoxy)ethylsulfanyl]-2-methylbutan-2-yl]carbamic acid is sourced from PubChem (CID 123413355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).