2-(azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid

C12H21NO2S2 — CID 58846480

IUPAC2-(azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid
SMILESCCC(C)(SC(=S)N1CCCCCC1)C(=O)O
InChIInChI=1S/C12H21NO2S2/c1-3-12(2,10(14)15)17-11(16)13-8-6-4-5-7-9-13/h3-9H2,1-2H3,(H,14,15)
InChIKeyRLLJCDVJDSJQEE-UHFFFAOYSA-N
MW275.44 g/mol
LogP3.13
Rot. Bonds3

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

2-(azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid (PubChem CID 58846480) has the molecular formula C12H21NO2S2 and a molecular weight of 275.44 g/mol. Its IUPAC name is 2-(azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid
PubChem CID58846480
Molecular FormulaC12H21NO2S2
Molecular Weight275.44 g/mol
Exact Mass275.10
IUPAC Name2-(azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid
SMILESCCC(C)(SC(=S)N1CCCCCC1)C(=O)O
InChIInChI=1S/C12H21NO2S2/c1-3-12(2,10(14)15)17-11(16)13-8-6-4-5-7-9-13/h3-9H2,1-2H3,(H,14,15)
InChIKeyRLLJCDVJDSJQEE-UHFFFAOYSA-N
XLogP3.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 53.13
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-(Azepane-1-carbothioylsulfanyl)-propionic acid
CID 3113819
2-Methyl-2-(piperidine-1-carbothioylsulfanyl)butanoic acid
CID 57588998
2-(Diethylcarbamothioylsulfanyl)-2-methylbutanoic acid
CID 59789612
2-(Azepane-1-carbothioylsulfanyl)-2,4-dimethylpentanoic acid
CID 89241137
2-(Azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid;1-(azepan-1-yl)ethanethione;butan-2-one;hydrochloride
CID 161605858
2-(Azepane-1-carbothioylsulfanyl)-2-methylpropanoate
CID 7120438
(2S)-2-(azepane-1-carbothioylsulfanyl)propanoic acid
CID 7374989
(2R)-2-(azepane-1-carbothioylsulfanyl)propanoic acid
CID 7374991
4-(Azepane-1-carbothioylsulfanyl)butanoic acid
CID 71677654
5-(Azepane-1-carbothioylsulfanyl)pentanoic acid
CID 71677660

Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid?
The IUPAC name of 2-(azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid (CID 58846480) is 2-(azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid.
What is the SMILES notation for 2-(azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid?
The canonical SMILES for 2-(azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid is CCC(C)(SC(=S)N1CCCCCC1)C(=O)O.
What is the InChIKey of 2-(azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid?
The InChIKey is RLLJCDVJDSJQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S2/c1-3-12(2,10(14)15)17-11(16)13-8-6-4-5-7-9-13/h3-9H2,1-2H3,(H,14,15).
What are the key properties of 2-(azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid?
2-(azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid has a molecular weight of 275.44 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid is sourced from PubChem (CID 58846480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).