acetylsulfanylmethyl azepane-1-carboxylate

C10H17NO3S — CID 141043409

IUPACacetylsulfanylmethyl azepane-1-carboxylate
SMILESCC(=O)SCOC(=O)N1CCCCCC1
InChIInChI=1S/C10H17NO3S/c1-9(12)15-8-14-10(13)11-6-4-2-3-5-7-11/h2-8H2,1H3
InChIKeyWKBFVVRDBAPORU-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.24
Rot. Bonds2

About acetylsulfanylmethyl azepane-1-carboxylate

acetylsulfanylmethyl azepane-1-carboxylate (PubChem CID 141043409) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is acetylsulfanylmethyl azepane-1-carboxylate.

Molecular Properties

Compound Nameacetylsulfanylmethyl azepane-1-carboxylate
PubChem CID141043409
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Nameacetylsulfanylmethyl azepane-1-carboxylate
SMILESCC(=O)SCOC(=O)N1CCCCCC1
InChIInChI=1S/C10H17NO3S/c1-9(12)15-8-14-10(13)11-6-4-2-3-5-7-11/h2-8H2,1H3
InChIKeyWKBFVVRDBAPORU-UHFFFAOYSA-N
XLogP2.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylsulfanylmethyl azepane-1-carboxylate?
The IUPAC name of acetylsulfanylmethyl azepane-1-carboxylate (CID 141043409) is acetylsulfanylmethyl azepane-1-carboxylate.
What is the SMILES notation for acetylsulfanylmethyl azepane-1-carboxylate?
The canonical SMILES for acetylsulfanylmethyl azepane-1-carboxylate is CC(=O)SCOC(=O)N1CCCCCC1.
What is the InChIKey of acetylsulfanylmethyl azepane-1-carboxylate?
The InChIKey is WKBFVVRDBAPORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-9(12)15-8-14-10(13)11-6-4-2-3-5-7-11/h2-8H2,1H3.
What are the key properties of acetylsulfanylmethyl azepane-1-carboxylate?
acetylsulfanylmethyl azepane-1-carboxylate has a molecular weight of 231.32 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylsulfanylmethyl azepane-1-carboxylate is sourced from PubChem (CID 141043409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).