S-(1,1,2,2,2-pentadeuterioethyl) azepane-1-carbothioate

C9H17NOS — CID 169444191

IUPACS-(1,1,2,2,2-pentadeuterioethyl) azepane-1-carbothioate
SMILES[2H]C([2H])([2H])C([2H])([2H])SC(=O)N1CCCCCC1
InChIInChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3/i1D3,2D2
InChIKeyDEDOPGXGGQYYMW-ZBJDZAJPSA-N
MW192.34 g/mol
LogP2.74
Rot. Bonds2

About S-(1,1,2,2,2-pentadeuterioethyl) azepane-1-carbothioate

S-(1,1,2,2,2-pentadeuterioethyl) azepane-1-carbothioate (PubChem CID 169444191) has the molecular formula C9H17NOS and a molecular weight of 192.34 g/mol. Its IUPAC name is S-(1,1,2,2,2-pentadeuterioethyl) azepane-1-carbothioate.

Molecular Properties

Compound NameS-(1,1,2,2,2-pentadeuterioethyl) azepane-1-carbothioate
PubChem CID169444191
Molecular FormulaC9H17NOS
Molecular Weight192.34 g/mol
Exact Mass192.13
IUPAC NameS-(1,1,2,2,2-pentadeuterioethyl) azepane-1-carbothioate
SMILES[2H]C([2H])([2H])C([2H])([2H])SC(=O)N1CCCCCC1
InChIInChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3/i1D3,2D2
InChIKeyDEDOPGXGGQYYMW-ZBJDZAJPSA-N
XLogP2.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.34
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-(2-aminoethyl) piperidine-1-carbothioate
CID 19851804
S-[(4-ethylphenyl)methyl] azepane-1-carbothioate
CID 21429864
S-(thiiran-2-ylmethyl) pyrrolidine-1-carbothioate
CID 11715399
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1-piperidin-1-ylethanone
CID 14367450
1-(azepan-1-yl)propan-1-one
CID 3613534
propane;1-pyrrolidin-1-ylethanone
CID 143432619
1,4-bis(azepan-1-yl)butane-1,4-dione
CID 5206430
1,3-bis(azepan-1-yl)propane-1,3-dione
CID 108952660
methane;bis(1-piperidin-1-ylpropan-1-one);1-pyrrolidin-1-ylpropan-1-one
CID 158630764
acetylsulfanylmethyl azepane-1-carboxylate
CID 141043409
tert-butyl 2-(azepane-1-carbothioylsulfanyl)acetate
CID 71677639
2-amino-1-piperidin-1-ylethanone;methanol
CID 142937104

Frequently Asked Questions

What is the IUPAC name of S-(1,1,2,2,2-pentadeuterioethyl) azepane-1-carbothioate?
The IUPAC name of S-(1,1,2,2,2-pentadeuterioethyl) azepane-1-carbothioate (CID 169444191) is S-(1,1,2,2,2-pentadeuterioethyl) azepane-1-carbothioate.
What is the SMILES notation for S-(1,1,2,2,2-pentadeuterioethyl) azepane-1-carbothioate?
The canonical SMILES for S-(1,1,2,2,2-pentadeuterioethyl) azepane-1-carbothioate is [2H]C([2H])([2H])C([2H])([2H])SC(=O)N1CCCCCC1.
What is the InChIKey of S-(1,1,2,2,2-pentadeuterioethyl) azepane-1-carbothioate?
The InChIKey is DEDOPGXGGQYYMW-ZBJDZAJPSA-N. The full InChI is InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3/i1D3,2D2.
What are the key properties of S-(1,1,2,2,2-pentadeuterioethyl) azepane-1-carbothioate?
S-(1,1,2,2,2-pentadeuterioethyl) azepane-1-carbothioate has a molecular weight of 192.34 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1,1,2,2,2-pentadeuterioethyl) azepane-1-carbothioate is sourced from PubChem (CID 169444191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).