2-(azepane-1-carbothioylsulfanyl)propanoic acid

C10H17NO2S2 — CID 3113819

IUPAC2-(azepane-1-carbothioylsulfanyl)propanoic acid
SMILESCC(SC(=S)N1CCCCCC1)C(=O)O
InChIInChI=1S/C10H17NO2S2/c1-8(9(12)13)15-10(14)11-6-4-2-3-5-7-11/h8H,2-7H2,1H3,(H,12,13)
InChIKeyIYNFJAREUQGZPT-UHFFFAOYSA-N
MW247.38 g/mol
LogP2.35
Rot. Bonds2

About 2-(azepane-1-carbothioylsulfanyl)propanoic acid

2-(azepane-1-carbothioylsulfanyl)propanoic acid (PubChem CID 3113819) has the molecular formula C10H17NO2S2 and a molecular weight of 247.38 g/mol. Its IUPAC name is 2-(azepane-1-carbothioylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(azepane-1-carbothioylsulfanyl)propanoic acid
PubChem CID3113819
Molecular FormulaC10H17NO2S2
Molecular Weight247.38 g/mol
Exact Mass247.07
IUPAC Name2-(azepane-1-carbothioylsulfanyl)propanoic acid
SMILESCC(SC(=S)N1CCCCCC1)C(=O)O
InChIInChI=1S/C10H17NO2S2/c1-8(9(12)13)15-10(14)11-6-4-2-3-5-7-11/h8H,2-7H2,1H3,(H,12,13)
InChIKeyIYNFJAREUQGZPT-UHFFFAOYSA-N
XLogP2.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Azepane-1-carbothioylsulfanyl)-2-methyl-propionic acid
CID 3113818
2-(Piperidine-1-carbothioylsulfanyl)propanoic acid
CID 12816097
2-(Azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid
CID 58846480
3-(Azepane-1-carbonylsulfanyl)propanoic acid
CID 85552191
[(Azepan-1-ylcarbonothioyl)sulfanyl]acetic acid
CID 4312417
2-(Azepane-1-carbothioylsulfanyl)-2-methylpropanoate
CID 7120438
(2S)-2-(azepane-1-carbothioylsulfanyl)propanoate
CID 7374988
(2S)-2-(azepane-1-carbothioylsulfanyl)propanoic acid
CID 7374989
(2R)-2-(azepane-1-carbothioylsulfanyl)propanoate
CID 7374990
(2R)-2-(azepane-1-carbothioylsulfanyl)propanoic acid
CID 7374991
2-(Azepane-1-carbothioylsulfanyl)acetate
CID 7377664
(2S)-2-(piperidine-1-carbothioylsulfanyl)propanoic acid
CID 9484272

Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbothioylsulfanyl)propanoic acid?
The IUPAC name of 2-(azepane-1-carbothioylsulfanyl)propanoic acid (CID 3113819) is 2-(azepane-1-carbothioylsulfanyl)propanoic acid.
What is the SMILES notation for 2-(azepane-1-carbothioylsulfanyl)propanoic acid?
The canonical SMILES for 2-(azepane-1-carbothioylsulfanyl)propanoic acid is CC(SC(=S)N1CCCCCC1)C(=O)O.
What is the InChIKey of 2-(azepane-1-carbothioylsulfanyl)propanoic acid?
The InChIKey is IYNFJAREUQGZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S2/c1-8(9(12)13)15-10(14)11-6-4-2-3-5-7-11/h8H,2-7H2,1H3,(H,12,13).
What are the key properties of 2-(azepane-1-carbothioylsulfanyl)propanoic acid?
2-(azepane-1-carbothioylsulfanyl)propanoic acid has a molecular weight of 247.38 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepane-1-carbothioylsulfanyl)propanoic acid is sourced from PubChem (CID 3113819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).