2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoate

C11H18NO2S2- — CID 7120438

IUPAC2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoate
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)/p-1
InChIKeyQFCXAXDOANVCCO-UHFFFAOYSA-M
MW260.40 g/mol
LogP1.41
Rot. Bonds2

About 2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoate

2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoate (PubChem CID 7120438) has the molecular formula C11H18NO2S2- and a molecular weight of 260.40 g/mol. Its IUPAC name is 2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoate.

Molecular Properties

Compound Name2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoate
PubChem CID7120438
Molecular FormulaC11H18NO2S2-
Molecular Weight260.40 g/mol
Exact Mass260.08
IUPAC Name2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoate
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)/p-1
InChIKeyQFCXAXDOANVCCO-UHFFFAOYSA-M
XLogP1.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(Azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid
CID 58846480
(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
Methyl 2-(azepane-1-carbothioylsulfanyl)acetate
CID 34882714
Tert-butyl 2-(azepane-1-carbothioylsulfanyl)acetate
CID 71677639
Ethyl 3-(azepane-1-carbothioylsulfanyl)propanoate
CID 134064313

Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoate?
The IUPAC name of 2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoate (CID 7120438) is 2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoate.
What is the SMILES notation for 2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoate?
The canonical SMILES for 2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoate is CC(C)(SC(=S)N1CCCCCC1)C(=O)[O-].
What is the InChIKey of 2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoate?
The InChIKey is QFCXAXDOANVCCO-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoate?
2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoate has a molecular weight of 260.40 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoate is sourced from PubChem (CID 7120438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).