N-[1-[(1-sulfanyl-1,3,4-thiadiazol-1-yl)sulfanyl]octan-3-yl]acetamide

C12H23N3OS3 — CID 141452490

IUPACN-[1-[(1-sulfanyl-1,3,4-thiadiazol-1-yl)sulfanyl]octan-3-yl]acetamide
SMILESCCCCCC(CCSS1(S)C=NN=C1)NC(C)=O
InChIInChI=1S/C12H23N3OS3/c1-3-4-5-6-12(15-11(2)16)7-8-18-19(17)9-13-14-10-19/h9-10,12,17H,3-8H2,1-2H3,(H,15,16)
InChIKeyIRABSCAVJSTTPS-UHFFFAOYSA-N
MW321.54 g/mol
LogP3.74
Rot. Bonds9

About N-[1-[(1-sulfanyl-1,3,4-thiadiazol-1-yl)sulfanyl]octan-3-yl]acetamide

N-[1-[(1-sulfanyl-1,3,4-thiadiazol-1-yl)sulfanyl]octan-3-yl]acetamide (PubChem CID 141452490) has the molecular formula C12H23N3OS3 and a molecular weight of 321.54 g/mol. Its IUPAC name is N-[1-[(1-sulfanyl-1,3,4-thiadiazol-1-yl)sulfanyl]octan-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(1-sulfanyl-1,3,4-thiadiazol-1-yl)sulfanyl]octan-3-yl]acetamide
PubChem CID141452490
Molecular FormulaC12H23N3OS3
Molecular Weight321.54 g/mol
Exact Mass321.10
IUPAC NameN-[1-[(1-sulfanyl-1,3,4-thiadiazol-1-yl)sulfanyl]octan-3-yl]acetamide
SMILESCCCCCC(CCSS1(S)C=NN=C1)NC(C)=O
InChIInChI=1S/C12H23N3OS3/c1-3-4-5-6-12(15-11(2)16)7-8-18-19(17)9-13-14-10-19/h9-10,12,17H,3-8H2,1-2H3,(H,15,16)
InChIKeyIRABSCAVJSTTPS-UHFFFAOYSA-N
XLogP3.74
TPSA53.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.54
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 87419548
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CID 2195186
N-(1-methylsulfanylhexan-2-yl)acetamide
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1-methylsulfanylheptan-3-ylcarbamic acid
CID 155346909
tetracosan-7-ylcarbamic acid
CID 174971308
2-acetamidotetracosanoic acid
CID 13224380
N-(1,3,3,4-tetrachloropentadec-1-yn-8-yl)acetamide
CID 20847803
4-(2-acetamidotetradecylamino)benzoic acid
CID 57089067
(2-acetamido-1-hydroxyoctadecan-3-yl) acetate
CID 74051984
N-tridecan-5-ylprop-2-enamide
CID 141277245
N-(5-acetamidoheptyl)acetamide
CID 59001684

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1-sulfanyl-1,3,4-thiadiazol-1-yl)sulfanyl]octan-3-yl]acetamide?
The IUPAC name of N-[1-[(1-sulfanyl-1,3,4-thiadiazol-1-yl)sulfanyl]octan-3-yl]acetamide (CID 141452490) is N-[1-[(1-sulfanyl-1,3,4-thiadiazol-1-yl)sulfanyl]octan-3-yl]acetamide.
What is the SMILES notation for N-[1-[(1-sulfanyl-1,3,4-thiadiazol-1-yl)sulfanyl]octan-3-yl]acetamide?
The canonical SMILES for N-[1-[(1-sulfanyl-1,3,4-thiadiazol-1-yl)sulfanyl]octan-3-yl]acetamide is CCCCCC(CCSS1(S)C=NN=C1)NC(C)=O.
What is the InChIKey of N-[1-[(1-sulfanyl-1,3,4-thiadiazol-1-yl)sulfanyl]octan-3-yl]acetamide?
The InChIKey is IRABSCAVJSTTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS3/c1-3-4-5-6-12(15-11(2)16)7-8-18-19(17)9-13-14-10-19/h9-10,12,17H,3-8H2,1-2H3,(H,15,16).
What are the key properties of N-[1-[(1-sulfanyl-1,3,4-thiadiazol-1-yl)sulfanyl]octan-3-yl]acetamide?
N-[1-[(1-sulfanyl-1,3,4-thiadiazol-1-yl)sulfanyl]octan-3-yl]acetamide has a molecular weight of 321.54 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1-sulfanyl-1,3,4-thiadiazol-1-yl)sulfanyl]octan-3-yl]acetamide is sourced from PubChem (CID 141452490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).