2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid;1-(azepan-1-yl)ethanethione;propan-2-one;hydrochloride

C22H41ClN2O3S3 — CID 158415117

IUPAC2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid;1-(azepan-1-yl)ethanethione;propan-2-one;hydrochloride
SMILESCC(=S)N1CCCCCC1.CC(C)(SC(=S)N1CCCCCC1)C(=O)O.CC(C)=O.Cl
InChIInChI=1S/C11H19NO2S2.C8H15NS.C3H6O.ClH/c1-11(2,9(13)14)16-10(15)12-7-5-3-4-6-8-12;1-8(10)9-6-4-2-3-5-7-9;1-3(2)4;/h3-8H2,1-2H3,(H,13,14);2-7H2,1H3;1-2H3;1H
InChIKeyPNWCRXSNPDZGGP-UHFFFAOYSA-N
MW513.24 g/mol
LogP5.97
Rot. Bonds2

About 2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid;1-(azepan-1-yl)ethanethione;propan-2-one;hydrochloride

2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid;1-(azepan-1-yl)ethanethione;propan-2-one;hydrochloride (PubChem CID 158415117) has the molecular formula C22H41ClN2O3S3 and a molecular weight of 513.24 g/mol. Its IUPAC name is 2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid;1-(azepan-1-yl)ethanethione;propan-2-one;hydrochloride.

Molecular Properties

Compound Name2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid;1-(azepan-1-yl)ethanethione;propan-2-one;hydrochloride
PubChem CID158415117
Molecular FormulaC22H41ClN2O3S3
Molecular Weight513.24 g/mol
Exact Mass512.20
IUPAC Name2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid;1-(azepan-1-yl)ethanethione;propan-2-one;hydrochloride
SMILESCC(=S)N1CCCCCC1.CC(C)(SC(=S)N1CCCCCC1)C(=O)O.CC(C)=O.Cl
InChIInChI=1S/C11H19NO2S2.C8H15NS.C3H6O.ClH/c1-11(2,9(13)14)16-10(15)12-7-5-3-4-6-8-12;1-8(10)9-6-4-2-3-5-7-9;1-3(2)4;/h3-8H2,1-2H3,(H,13,14);2-7H2,1H3;1-2H3;1H
InChIKeyPNWCRXSNPDZGGP-UHFFFAOYSA-N
XLogP5.97
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.24
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid;1-(azepan-1-yl)ethanethione;propan-2-one;hydrochloride?
The IUPAC name of 2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid;1-(azepan-1-yl)ethanethione;propan-2-one;hydrochloride (CID 158415117) is 2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid;1-(azepan-1-yl)ethanethione;propan-2-one;hydrochloride.
What is the SMILES notation for 2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid;1-(azepan-1-yl)ethanethione;propan-2-one;hydrochloride?
The canonical SMILES for 2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid;1-(azepan-1-yl)ethanethione;propan-2-one;hydrochloride is CC(=S)N1CCCCCC1.CC(C)(SC(=S)N1CCCCCC1)C(=O)O.CC(C)=O.Cl.
What is the InChIKey of 2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid;1-(azepan-1-yl)ethanethione;propan-2-one;hydrochloride?
The InChIKey is PNWCRXSNPDZGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S2.C8H15NS.C3H6O.ClH/c1-11(2,9(13)14)16-10(15)12-7-5-3-4-6-8-12;1-8(10)9-6-4-2-3-5-7-9;1-3(2)4;/h3-8H2,1-2H3,(H,13,14);2-7H2,1H3;1-2H3;1H.
What are the key properties of 2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid;1-(azepan-1-yl)ethanethione;propan-2-one;hydrochloride?
2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid;1-(azepan-1-yl)ethanethione;propan-2-one;hydrochloride has a molecular weight of 513.24 g/mol, XLogP of 5.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepane-1-carbothioylsulfanyl)-2-methylpropanoic acid;1-(azepan-1-yl)ethanethione;propan-2-one;hydrochloride is sourced from PubChem (CID 158415117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).