N-(1-adamantyl)-3-methyl-3-sulfanylbutanamide

C15H25NOS — CID 163781735

IUPACN-(1-adamantyl)-3-methyl-3-sulfanylbutanamide
SMILESCC(C)(S)CC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H25NOS/c1-14(2,18)9-13(17)16-15-6-10-3-11(7-15)5-12(4-10)8-15/h10-12,18H,3-9H2,1-2H3,(H,16,17)
InChIKeyMPDSJPOYADVGRW-UHFFFAOYSA-N
MW267.44 g/mol
LogP3.17
Rot. Bonds3

About N-(1-adamantyl)-3-methyl-3-sulfanylbutanamide

N-(1-adamantyl)-3-methyl-3-sulfanylbutanamide (PubChem CID 163781735) has the molecular formula C15H25NOS and a molecular weight of 267.44 g/mol. Its IUPAC name is N-(1-adamantyl)-3-methyl-3-sulfanylbutanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-methyl-3-sulfanylbutanamide
PubChem CID163781735
Molecular FormulaC15H25NOS
Molecular Weight267.44 g/mol
Exact Mass267.17
IUPAC NameN-(1-adamantyl)-3-methyl-3-sulfanylbutanamide
SMILESCC(C)(S)CC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H25NOS/c1-14(2,18)9-13(17)16-15-6-10-3-11(7-15)5-12(4-10)8-15/h10-12,18H,3-9H2,1-2H3,(H,16,17)
InChIKeyMPDSJPOYADVGRW-UHFFFAOYSA-N
XLogP3.17
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-methyl-3-sulfanylbutanamide?
The IUPAC name of N-(1-adamantyl)-3-methyl-3-sulfanylbutanamide (CID 163781735) is N-(1-adamantyl)-3-methyl-3-sulfanylbutanamide.
What is the SMILES notation for N-(1-adamantyl)-3-methyl-3-sulfanylbutanamide?
The canonical SMILES for N-(1-adamantyl)-3-methyl-3-sulfanylbutanamide is CC(C)(S)CC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-3-methyl-3-sulfanylbutanamide?
The InChIKey is MPDSJPOYADVGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NOS/c1-14(2,18)9-13(17)16-15-6-10-3-11(7-15)5-12(4-10)8-15/h10-12,18H,3-9H2,1-2H3,(H,16,17).
What are the key properties of N-(1-adamantyl)-3-methyl-3-sulfanylbutanamide?
N-(1-adamantyl)-3-methyl-3-sulfanylbutanamide has a molecular weight of 267.44 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-methyl-3-sulfanylbutanamide is sourced from PubChem (CID 163781735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).