2-butylsulfanyl-N-(2,3-dihydroxypropyl)acetamide

C9H19NO3S — CID 66176639

IUPAC2-butylsulfanyl-N-(2,3-dihydroxypropyl)acetamide
SMILESCCCCSCC(=O)NCC(O)CO
InChIInChI=1S/C9H19NO3S/c1-2-3-4-14-7-9(13)10-5-8(12)6-11/h8,11-12H,2-7H2,1H3,(H,10,13)
InChIKeyLXTUSMXUOAOFEH-UHFFFAOYSA-N
MW221.32 g/mol
LogP-0.01
Rot. Bonds8

About 2-butylsulfanyl-N-(2,3-dihydroxypropyl)acetamide

2-butylsulfanyl-N-(2,3-dihydroxypropyl)acetamide (PubChem CID 66176639) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 2-butylsulfanyl-N-(2,3-dihydroxypropyl)acetamide.

Molecular Properties

Compound Name2-butylsulfanyl-N-(2,3-dihydroxypropyl)acetamide
PubChem CID66176639
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name2-butylsulfanyl-N-(2,3-dihydroxypropyl)acetamide
SMILESCCCCSCC(=O)NCC(O)CO
InChIInChI=1S/C9H19NO3S/c1-2-3-4-14-7-9(13)10-5-8(12)6-11/h8,11-12H,2-7H2,1H3,(H,10,13)
InChIKeyLXTUSMXUOAOFEH-UHFFFAOYSA-N
XLogP-0.01
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 5-0.01
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 2-butylsulfanyl-N-(2,3-dihydroxypropyl)acetamide?
The IUPAC name of 2-butylsulfanyl-N-(2,3-dihydroxypropyl)acetamide (CID 66176639) is 2-butylsulfanyl-N-(2,3-dihydroxypropyl)acetamide.
What is the SMILES notation for 2-butylsulfanyl-N-(2,3-dihydroxypropyl)acetamide?
The canonical SMILES for 2-butylsulfanyl-N-(2,3-dihydroxypropyl)acetamide is CCCCSCC(=O)NCC(O)CO.
What is the InChIKey of 2-butylsulfanyl-N-(2,3-dihydroxypropyl)acetamide?
The InChIKey is LXTUSMXUOAOFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-2-3-4-14-7-9(13)10-5-8(12)6-11/h8,11-12H,2-7H2,1H3,(H,10,13).
What are the key properties of 2-butylsulfanyl-N-(2,3-dihydroxypropyl)acetamide?
2-butylsulfanyl-N-(2,3-dihydroxypropyl)acetamide has a molecular weight of 221.32 g/mol, XLogP of -0.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N-(2,3-dihydroxypropyl)acetamide is sourced from PubChem (CID 66176639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).