O-[3-[(3S)-dithiolan-3-yl]phenyl] N-(2-morpholin-4-ylethyl)carbamothioate

C16H22N2O2S3 — CID 142642047

IUPACO-[3-[(3S)-dithiolan-3-yl]phenyl] N-(2-morpholin-4-ylethyl)carbamothioate
SMILESS=C(NCCN1CCOCC1)Oc1cccc([C@@H]2CCSS2)c1
InChIInChI=1S/C16H22N2O2S3/c21-16(17-5-6-18-7-9-19-10-8-18)20-14-3-1-2-13(12-14)15-4-11-22-23-15/h1-3,12,15H,4-11H2,(H,17,21)/t15-/m0/s1
InChIKeyNYOQCDCZHGGPNA-HNNXBMFYSA-N
MW370.57 g/mol
LogP3.10
Rot. Bonds5

About O-[3-[(3S)-dithiolan-3-yl]phenyl] N-(2-morpholin-4-ylethyl)carbamothioate

O-[3-[(3S)-dithiolan-3-yl]phenyl] N-(2-morpholin-4-ylethyl)carbamothioate (PubChem CID 142642047) has the molecular formula C16H22N2O2S3 and a molecular weight of 370.57 g/mol. Its IUPAC name is O-[3-[(3S)-dithiolan-3-yl]phenyl] N-(2-morpholin-4-ylethyl)carbamothioate.

Molecular Properties

Compound NameO-[3-[(3S)-dithiolan-3-yl]phenyl] N-(2-morpholin-4-ylethyl)carbamothioate
PubChem CID142642047
Molecular FormulaC16H22N2O2S3
Molecular Weight370.57 g/mol
Exact Mass370.08
IUPAC NameO-[3-[(3S)-dithiolan-3-yl]phenyl] N-(2-morpholin-4-ylethyl)carbamothioate
SMILESS=C(NCCN1CCOCC1)Oc1cccc([C@@H]2CCSS2)c1
InChIInChI=1S/C16H22N2O2S3/c21-16(17-5-6-18-7-9-19-10-8-18)20-14-3-1-2-13(12-14)15-4-11-22-23-15/h1-3,12,15H,4-11H2,(H,17,21)/t15-/m0/s1
InChIKeyNYOQCDCZHGGPNA-HNNXBMFYSA-N
XLogP3.10
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.57
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[3-[(3S)-dithiolan-3-yl]phenyl] N-(2-morpholin-4-ylethyl)carbamothioate?
The IUPAC name of O-[3-[(3S)-dithiolan-3-yl]phenyl] N-(2-morpholin-4-ylethyl)carbamothioate (CID 142642047) is O-[3-[(3S)-dithiolan-3-yl]phenyl] N-(2-morpholin-4-ylethyl)carbamothioate.
What is the SMILES notation for O-[3-[(3S)-dithiolan-3-yl]phenyl] N-(2-morpholin-4-ylethyl)carbamothioate?
The canonical SMILES for O-[3-[(3S)-dithiolan-3-yl]phenyl] N-(2-morpholin-4-ylethyl)carbamothioate is S=C(NCCN1CCOCC1)Oc1cccc([C@@H]2CCSS2)c1.
What is the InChIKey of O-[3-[(3S)-dithiolan-3-yl]phenyl] N-(2-morpholin-4-ylethyl)carbamothioate?
The InChIKey is NYOQCDCZHGGPNA-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22N2O2S3/c21-16(17-5-6-18-7-9-19-10-8-18)20-14-3-1-2-13(12-14)15-4-11-22-23-15/h1-3,12,15H,4-11H2,(H,17,21)/t15-/m0/s1.
What are the key properties of O-[3-[(3S)-dithiolan-3-yl]phenyl] N-(2-morpholin-4-ylethyl)carbamothioate?
O-[3-[(3S)-dithiolan-3-yl]phenyl] N-(2-morpholin-4-ylethyl)carbamothioate has a molecular weight of 370.57 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-[(3S)-dithiolan-3-yl]phenyl] N-(2-morpholin-4-ylethyl)carbamothioate is sourced from PubChem (CID 142642047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).