2-butylsulfanyl-N-[(4-hydroxyoxan-4-yl)methyl]acetamide

C12H23NO3S — CID 79039775

IUPAC2-butylsulfanyl-N-[(4-hydroxyoxan-4-yl)methyl]acetamide
SMILESCCCCSCC(=O)NCC1(O)CCOCC1
InChIInChI=1S/C12H23NO3S/c1-2-3-8-17-9-11(14)13-10-12(15)4-6-16-7-5-12/h15H,2-10H2,1H3,(H,13,14)
InChIKeyQNTNTMXXMHMNSA-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.18
Rot. Bonds7

About 2-butylsulfanyl-N-[(4-hydroxyoxan-4-yl)methyl]acetamide

2-butylsulfanyl-N-[(4-hydroxyoxan-4-yl)methyl]acetamide (PubChem CID 79039775) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 2-butylsulfanyl-N-[(4-hydroxyoxan-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-butylsulfanyl-N-[(4-hydroxyoxan-4-yl)methyl]acetamide
PubChem CID79039775
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name2-butylsulfanyl-N-[(4-hydroxyoxan-4-yl)methyl]acetamide
SMILESCCCCSCC(=O)NCC1(O)CCOCC1
InChIInChI=1S/C12H23NO3S/c1-2-3-8-17-9-11(14)13-10-12(15)4-6-16-7-5-12/h15H,2-10H2,1H3,(H,13,14)
InChIKeyQNTNTMXXMHMNSA-UHFFFAOYSA-N
XLogP1.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.18
H-Bond Donors ≤ 52
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-[(4-hydroxyoxan-4-yl)methyl]acetamide?
The IUPAC name of 2-butylsulfanyl-N-[(4-hydroxyoxan-4-yl)methyl]acetamide (CID 79039775) is 2-butylsulfanyl-N-[(4-hydroxyoxan-4-yl)methyl]acetamide.
What is the SMILES notation for 2-butylsulfanyl-N-[(4-hydroxyoxan-4-yl)methyl]acetamide?
The canonical SMILES for 2-butylsulfanyl-N-[(4-hydroxyoxan-4-yl)methyl]acetamide is CCCCSCC(=O)NCC1(O)CCOCC1.
What is the InChIKey of 2-butylsulfanyl-N-[(4-hydroxyoxan-4-yl)methyl]acetamide?
The InChIKey is QNTNTMXXMHMNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-2-3-8-17-9-11(14)13-10-12(15)4-6-16-7-5-12/h15H,2-10H2,1H3,(H,13,14).
What are the key properties of 2-butylsulfanyl-N-[(4-hydroxyoxan-4-yl)methyl]acetamide?
2-butylsulfanyl-N-[(4-hydroxyoxan-4-yl)methyl]acetamide has a molecular weight of 261.39 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N-[(4-hydroxyoxan-4-yl)methyl]acetamide is sourced from PubChem (CID 79039775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).