N-[4-(hydroxymethyl)thian-4-yl]-3,3-dimethyl-2-oxobutanamide

C12H21NO3S — CID 126818618

IUPACN-[4-(hydroxymethyl)thian-4-yl]-3,3-dimethyl-2-oxobutanamide
SMILESCC(C)(C)C(=O)C(=O)NC1(CO)CCSCC1
InChIInChI=1S/C12H21NO3S/c1-11(2,3)9(15)10(16)13-12(8-14)4-6-17-7-5-12/h14H,4-8H2,1-3H3,(H,13,16)
InChIKeyMMBSGKSIUJOVGR-UHFFFAOYSA-N
MW259.37 g/mol
LogP0.98
Rot. Bonds3

About N-[4-(hydroxymethyl)thian-4-yl]-3,3-dimethyl-2-oxobutanamide

N-[4-(hydroxymethyl)thian-4-yl]-3,3-dimethyl-2-oxobutanamide (PubChem CID 126818618) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is N-[4-(hydroxymethyl)thian-4-yl]-3,3-dimethyl-2-oxobutanamide.

Molecular Properties

Compound NameN-[4-(hydroxymethyl)thian-4-yl]-3,3-dimethyl-2-oxobutanamide
PubChem CID126818618
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC NameN-[4-(hydroxymethyl)thian-4-yl]-3,3-dimethyl-2-oxobutanamide
SMILESCC(C)(C)C(=O)C(=O)NC1(CO)CCSCC1
InChIInChI=1S/C12H21NO3S/c1-11(2,3)9(15)10(16)13-12(8-14)4-6-17-7-5-12/h14H,4-8H2,1-3H3,(H,13,16)
InChIKeyMMBSGKSIUJOVGR-UHFFFAOYSA-N
XLogP0.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(hydroxymethyl)thian-4-yl]-3,3-dimethyl-2-oxobutanamide?
The IUPAC name of N-[4-(hydroxymethyl)thian-4-yl]-3,3-dimethyl-2-oxobutanamide (CID 126818618) is N-[4-(hydroxymethyl)thian-4-yl]-3,3-dimethyl-2-oxobutanamide.
What is the SMILES notation for N-[4-(hydroxymethyl)thian-4-yl]-3,3-dimethyl-2-oxobutanamide?
The canonical SMILES for N-[4-(hydroxymethyl)thian-4-yl]-3,3-dimethyl-2-oxobutanamide is CC(C)(C)C(=O)C(=O)NC1(CO)CCSCC1.
What is the InChIKey of N-[4-(hydroxymethyl)thian-4-yl]-3,3-dimethyl-2-oxobutanamide?
The InChIKey is MMBSGKSIUJOVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-11(2,3)9(15)10(16)13-12(8-14)4-6-17-7-5-12/h14H,4-8H2,1-3H3,(H,13,16).
What are the key properties of N-[4-(hydroxymethyl)thian-4-yl]-3,3-dimethyl-2-oxobutanamide?
N-[4-(hydroxymethyl)thian-4-yl]-3,3-dimethyl-2-oxobutanamide has a molecular weight of 259.37 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hydroxymethyl)thian-4-yl]-3,3-dimethyl-2-oxobutanamide is sourced from PubChem (CID 126818618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).