N-[(4-hydroxythian-4-yl)methyl]-3,3-dimethylbutanamide

C12H23NO2S — CID 71989702

IUPACN-[(4-hydroxythian-4-yl)methyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NCC1(O)CCSCC1
InChIInChI=1S/C12H23NO2S/c1-11(2,3)8-10(14)13-9-12(15)4-6-16-7-5-12/h15H,4-9H2,1-3H3,(H,13,14)
InChIKeyLEDVIDACMNEPOI-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.80
Rot. Bonds3

About N-[(4-hydroxythian-4-yl)methyl]-3,3-dimethylbutanamide

N-[(4-hydroxythian-4-yl)methyl]-3,3-dimethylbutanamide (PubChem CID 71989702) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is N-[(4-hydroxythian-4-yl)methyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(4-hydroxythian-4-yl)methyl]-3,3-dimethylbutanamide
PubChem CID71989702
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC NameN-[(4-hydroxythian-4-yl)methyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NCC1(O)CCSCC1
InChIInChI=1S/C12H23NO2S/c1-11(2,3)8-10(14)13-9-12(15)4-6-16-7-5-12/h15H,4-9H2,1-3H3,(H,13,14)
InChIKeyLEDVIDACMNEPOI-UHFFFAOYSA-N
XLogP1.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxythian-4-yl)methyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[(4-hydroxythian-4-yl)methyl]-3,3-dimethylbutanamide (CID 71989702) is N-[(4-hydroxythian-4-yl)methyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[(4-hydroxythian-4-yl)methyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[(4-hydroxythian-4-yl)methyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)NCC1(O)CCSCC1.
What is the InChIKey of N-[(4-hydroxythian-4-yl)methyl]-3,3-dimethylbutanamide?
The InChIKey is LEDVIDACMNEPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-11(2,3)8-10(14)13-9-12(15)4-6-16-7-5-12/h15H,4-9H2,1-3H3,(H,13,14).
What are the key properties of N-[(4-hydroxythian-4-yl)methyl]-3,3-dimethylbutanamide?
N-[(4-hydroxythian-4-yl)methyl]-3,3-dimethylbutanamide has a molecular weight of 245.39 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxythian-4-yl)methyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 71989702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).