2-[bis(2-methylpropyl)carbamoylsulfanyl]acetic acid

C11H21NO3S — CID 71392400

IUPAC2-[bis(2-methylpropyl)carbamoylsulfanyl]acetic acid
SMILESCC(C)CN(CC(C)C)C(=O)SCC(=O)O
InChIInChI=1S/C11H21NO3S/c1-8(2)5-12(6-9(3)4)11(15)16-7-10(13)14/h8-9H,5-7H2,1-4H3,(H,13,14)
InChIKeyURMFARUARFABCO-UHFFFAOYSA-N
MW247.36 g/mol
LogP2.54
Rot. Bonds6

About 2-[bis(2-methylpropyl)carbamoylsulfanyl]acetic acid

2-[bis(2-methylpropyl)carbamoylsulfanyl]acetic acid (PubChem CID 71392400) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 2-[bis(2-methylpropyl)carbamoylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[bis(2-methylpropyl)carbamoylsulfanyl]acetic acid
PubChem CID71392400
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name2-[bis(2-methylpropyl)carbamoylsulfanyl]acetic acid
SMILESCC(C)CN(CC(C)C)C(=O)SCC(=O)O
InChIInChI=1S/C11H21NO3S/c1-8(2)5-12(6-9(3)4)11(15)16-7-10(13)14/h8-9H,5-7H2,1-4H3,(H,13,14)
InChIKeyURMFARUARFABCO-UHFFFAOYSA-N
XLogP2.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-methylpropyl)carbamoylsulfanyl]acetic acid?
The IUPAC name of 2-[bis(2-methylpropyl)carbamoylsulfanyl]acetic acid (CID 71392400) is 2-[bis(2-methylpropyl)carbamoylsulfanyl]acetic acid.
What is the SMILES notation for 2-[bis(2-methylpropyl)carbamoylsulfanyl]acetic acid?
The canonical SMILES for 2-[bis(2-methylpropyl)carbamoylsulfanyl]acetic acid is CC(C)CN(CC(C)C)C(=O)SCC(=O)O.
What is the InChIKey of 2-[bis(2-methylpropyl)carbamoylsulfanyl]acetic acid?
The InChIKey is URMFARUARFABCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-8(2)5-12(6-9(3)4)11(15)16-7-10(13)14/h8-9H,5-7H2,1-4H3,(H,13,14).
What are the key properties of 2-[bis(2-methylpropyl)carbamoylsulfanyl]acetic acid?
2-[bis(2-methylpropyl)carbamoylsulfanyl]acetic acid has a molecular weight of 247.36 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-methylpropyl)carbamoylsulfanyl]acetic acid is sourced from PubChem (CID 71392400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).