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

C11H19NO2S2 — CID 3113818

IUPAC2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid
SMILESCC(C)(SC(=S)N1CCCCCC1)C(=O)O
InChIInChI=1S/C11H19NO2S2/c1-11(2,9(13)14)16-10(15)12-7-5-3-4-6-8-12/h3-8H2,1-2H3,(H,13,14)
InChIKeyQFCXAXDOANVCCO-UHFFFAOYSA-N
MW261.41 g/mol
LogP2.74
Rot. Bonds2

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

2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid (PubChem CID 3113818) has the molecular formula C11H19NO2S2 and a molecular weight of 261.41 g/mol. Its IUPAC name is 2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid
PubChem CID3113818
Molecular FormulaC11H19NO2S2
Molecular Weight261.41 g/mol
Exact Mass261.09
IUPAC Name2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid
SMILESCC(C)(SC(=S)N1CCCCCC1)C(=O)O
InChIInChI=1S/C11H19NO2S2/c1-11(2,9(13)14)16-10(15)12-7-5-3-4-6-8-12/h3-8H2,1-2H3,(H,13,14)
InChIKeyQFCXAXDOANVCCO-UHFFFAOYSA-N
XLogP2.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.74
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)-propionic acid
CID 3113819
2-[(1-Azocanylcarbothioyl)thio]-2-methylpropanoic acid
CID 5144389
2-(Azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid
CID 58846480
2-Methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid
CID 59594991
2-[(Dibutylcarbamothioyl)sulfanyl]-2-methylpropanoic acid
CID 59660072
2-(Azepane-1-carbothioylsulfanyl)-2,4-dimethylpentanoic acid
CID 89241137
2-(Azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid;1-(azepan-1-yl)ethanethione;propan-2-one;hydrochloride
CID 158415117
[(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

Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid?
The IUPAC name of 2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid (CID 3113818) is 2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid?
The canonical SMILES for 2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid is CC(C)(SC(=S)N1CCCCCC1)C(=O)O.
What is the InChIKey of 2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid?
The InChIKey is QFCXAXDOANVCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S2/c1-11(2,9(13)14)16-10(15)12-7-5-3-4-6-8-12/h3-8H2,1-2H3,(H,13,14).
What are the key properties of 2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid?
2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid has a molecular weight of 261.41 g/mol, XLogP of 2.74, 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)-2-methylpropanoic acid is sourced from PubChem (CID 3113818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).