N-(1-adamantyl)-3-sulfanylpropanamide

C13H21NOS — CID 56996748

IUPACN-(1-adamantyl)-3-sulfanylpropanamide
SMILESO=C(CCS)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21NOS/c15-12(1-2-16)14-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11,16H,1-8H2,(H,14,15)
InChIKeyDTCVLKNVTLVDOK-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.39
Rot. Bonds3

About N-(1-adamantyl)-3-sulfanylpropanamide

N-(1-adamantyl)-3-sulfanylpropanamide (PubChem CID 56996748) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is N-(1-adamantyl)-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-sulfanylpropanamide
PubChem CID56996748
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC NameN-(1-adamantyl)-3-sulfanylpropanamide
SMILESO=C(CCS)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21NOS/c15-12(1-2-16)14-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11,16H,1-8H2,(H,14,15)
InChIKeyDTCVLKNVTLVDOK-UHFFFAOYSA-N
XLogP2.39
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.39
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-sulfanylpropanamide?
The IUPAC name of N-(1-adamantyl)-3-sulfanylpropanamide (CID 56996748) is N-(1-adamantyl)-3-sulfanylpropanamide.
What is the SMILES notation for N-(1-adamantyl)-3-sulfanylpropanamide?
The canonical SMILES for N-(1-adamantyl)-3-sulfanylpropanamide is O=C(CCS)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-3-sulfanylpropanamide?
The InChIKey is DTCVLKNVTLVDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c15-12(1-2-16)14-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11,16H,1-8H2,(H,14,15).
What are the key properties of N-(1-adamantyl)-3-sulfanylpropanamide?
N-(1-adamantyl)-3-sulfanylpropanamide has a molecular weight of 239.38 g/mol, XLogP of 2.39, 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-sulfanylpropanamide is sourced from PubChem (CID 56996748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).