(2S)-2-(azepane-1-carbothioylsulfanyl)propanoate

C10H16NO2S2- — CID 7374988

IUPAC(2S)-2-(azepane-1-carbothioylsulfanyl)propanoate
SMILESC[C@H](SC(=S)N1CCCCCC1)C(=O)[O-]
InChIInChI=1S/C10H17NO2S2/c1-8(9(12)13)15-10(14)11-6-4-2-3-5-7-11/h8H,2-7H2,1H3,(H,12,13)/p-1/t8-/m0/s1
InChIKeyIYNFJAREUQGZPT-QMMMGPOBSA-M
MW246.38 g/mol
LogP1.02
Rot. Bonds2

About (2S)-2-(azepane-1-carbothioylsulfanyl)propanoate

(2S)-2-(azepane-1-carbothioylsulfanyl)propanoate (PubChem CID 7374988) has the molecular formula C10H16NO2S2- and a molecular weight of 246.38 g/mol. Its IUPAC name is (2S)-2-(azepane-1-carbothioylsulfanyl)propanoate.

Molecular Properties

Compound Name(2S)-2-(azepane-1-carbothioylsulfanyl)propanoate
PubChem CID7374988
Molecular FormulaC10H16NO2S2-
Molecular Weight246.38 g/mol
Exact Mass246.06
IUPAC Name(2S)-2-(azepane-1-carbothioylsulfanyl)propanoate
SMILESC[C@H](SC(=S)N1CCCCCC1)C(=O)[O-]
InChIInChI=1S/C10H17NO2S2/c1-8(9(12)13)15-10(14)11-6-4-2-3-5-7-11/h8H,2-7H2,1H3,(H,12,13)/p-1/t8-/m0/s1
InChIKeyIYNFJAREUQGZPT-QMMMGPOBSA-M
XLogP1.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2S)-2-(azepane-1-carbothioylsulfanyl)propanoate?
The IUPAC name of (2S)-2-(azepane-1-carbothioylsulfanyl)propanoate (CID 7374988) is (2S)-2-(azepane-1-carbothioylsulfanyl)propanoate.
What is the SMILES notation for (2S)-2-(azepane-1-carbothioylsulfanyl)propanoate?
The canonical SMILES for (2S)-2-(azepane-1-carbothioylsulfanyl)propanoate is C[C@H](SC(=S)N1CCCCCC1)C(=O)[O-].
What is the InChIKey of (2S)-2-(azepane-1-carbothioylsulfanyl)propanoate?
The InChIKey is IYNFJAREUQGZPT-QMMMGPOBSA-M. The full InChI is InChI=1S/C10H17NO2S2/c1-8(9(12)13)15-10(14)11-6-4-2-3-5-7-11/h8H,2-7H2,1H3,(H,12,13)/p-1/t8-/m0/s1.
What are the key properties of (2S)-2-(azepane-1-carbothioylsulfanyl)propanoate?
(2S)-2-(azepane-1-carbothioylsulfanyl)propanoate has a molecular weight of 246.38 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azepane-1-carbothioylsulfanyl)propanoate is sourced from PubChem (CID 7374988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).