3-ethylsulfanyl-N-heptan-2-ylpropanamide

C12H25NOS — CID 87001996

IUPAC3-ethylsulfanyl-N-heptan-2-ylpropanamide
SMILESCCCCCC(C)NC(=O)CCSCC
InChIInChI=1S/C12H25NOS/c1-4-6-7-8-11(3)13-12(14)9-10-15-5-2/h11H,4-10H2,1-3H3,(H,13,14)
InChIKeyLMEHAWUNYNATAV-UHFFFAOYSA-N
MW231.40 g/mol
LogP3.21
Rot. Bonds9

About 3-ethylsulfanyl-N-heptan-2-ylpropanamide

3-ethylsulfanyl-N-heptan-2-ylpropanamide (PubChem CID 87001996) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 3-ethylsulfanyl-N-heptan-2-ylpropanamide.

Molecular Properties

Compound Name3-ethylsulfanyl-N-heptan-2-ylpropanamide
PubChem CID87001996
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name3-ethylsulfanyl-N-heptan-2-ylpropanamide
SMILESCCCCCC(C)NC(=O)CCSCC
InChIInChI=1S/C12H25NOS/c1-4-6-7-8-11(3)13-12(14)9-10-15-5-2/h11H,4-10H2,1-3H3,(H,13,14)
InChIKeyLMEHAWUNYNATAV-UHFFFAOYSA-N
XLogP3.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-octadecan-2-ylhexadecanamide
CID 87600664
N-heptan-2-yldodecanamide
CID 3484810
N-hexan-2-ylbutanamide
CID 64592038
N-[(2R)-butan-2-yl]-3-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]sulfanylpropanamide
CID 2169384
N-dodecan-2-ylpropanamide
CID 174988669
N-heptan-2-ylhept-6-enamide
CID 166754138
5-chloro-N-heptan-2-ylpentanamide
CID 43578895
5-amino-N-heptan-2-yl-4-methylpentanamide
CID 82012192
N-pentan-2-ylundecanamide
CID 173258559
2-(3-ethylsulfanylpropanoylamino)propanoic acid
CID 115731119
N-(6-aminohexan-2-yl)octanamide
CID 123172105
N-(4-ethylsulfanylbutan-2-yl)-4-(methylamino)butanamide;hydrochloride
CID 119791046

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-N-heptan-2-ylpropanamide?
The IUPAC name of 3-ethylsulfanyl-N-heptan-2-ylpropanamide (CID 87001996) is 3-ethylsulfanyl-N-heptan-2-ylpropanamide.
What is the SMILES notation for 3-ethylsulfanyl-N-heptan-2-ylpropanamide?
The canonical SMILES for 3-ethylsulfanyl-N-heptan-2-ylpropanamide is CCCCCC(C)NC(=O)CCSCC.
What is the InChIKey of 3-ethylsulfanyl-N-heptan-2-ylpropanamide?
The InChIKey is LMEHAWUNYNATAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-4-6-7-8-11(3)13-12(14)9-10-15-5-2/h11H,4-10H2,1-3H3,(H,13,14).
What are the key properties of 3-ethylsulfanyl-N-heptan-2-ylpropanamide?
3-ethylsulfanyl-N-heptan-2-ylpropanamide has a molecular weight of 231.40 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-N-heptan-2-ylpropanamide is sourced from PubChem (CID 87001996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).