2-(azepane-1-carbothioylsulfanyl)acetic acid

C9H15NO2S2 — CID 4312417

IUPAC2-(azepane-1-carbothioylsulfanyl)acetic acid
SMILESO=C(O)CSC(=S)N1CCCCCC1
InChIInChI=1S/C9H15NO2S2/c11-8(12)7-14-9(13)10-5-3-1-2-4-6-10/h1-7H2,(H,11,12)
InChIKeyQZRFQUHIFJKBSY-UHFFFAOYSA-N
MW233.36 g/mol
LogP1.97
Rot. Bonds2

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

2-(azepane-1-carbothioylsulfanyl)acetic acid (PubChem CID 4312417) has the molecular formula C9H15NO2S2 and a molecular weight of 233.36 g/mol. Its IUPAC name is 2-(azepane-1-carbothioylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(azepane-1-carbothioylsulfanyl)acetic acid
PubChem CID4312417
Molecular FormulaC9H15NO2S2
Molecular Weight233.36 g/mol
Exact Mass233.05
IUPAC Name2-(azepane-1-carbothioylsulfanyl)acetic acid
SMILESO=C(O)CSC(=S)N1CCCCCC1
InChIInChI=1S/C9H15NO2S2/c11-8(12)7-14-9(13)10-5-3-1-2-4-6-10/h1-7H2,(H,11,12)
InChIKeyQZRFQUHIFJKBSY-UHFFFAOYSA-N
XLogP1.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)acetic acid?
The IUPAC name of 2-(azepane-1-carbothioylsulfanyl)acetic acid (CID 4312417) is 2-(azepane-1-carbothioylsulfanyl)acetic acid.
What is the SMILES notation for 2-(azepane-1-carbothioylsulfanyl)acetic acid?
The canonical SMILES for 2-(azepane-1-carbothioylsulfanyl)acetic acid is O=C(O)CSC(=S)N1CCCCCC1.
What is the InChIKey of 2-(azepane-1-carbothioylsulfanyl)acetic acid?
The InChIKey is QZRFQUHIFJKBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S2/c11-8(12)7-14-9(13)10-5-3-1-2-4-6-10/h1-7H2,(H,11,12).
What are the key properties of 2-(azepane-1-carbothioylsulfanyl)acetic acid?
2-(azepane-1-carbothioylsulfanyl)acetic acid has a molecular weight of 233.36 g/mol, XLogP of 1.97, 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)acetic acid is sourced from PubChem (CID 4312417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).