(3-ethyl-1,2-oxazol-5-yl)methyl N,N-bis(1-sulfanylpropan-2-yl)carbamate

C13H22N2O3S2 — CID 88648893

IUPAC(3-ethyl-1,2-oxazol-5-yl)methyl N,N-bis(1-sulfanylpropan-2-yl)carbamate
SMILESCCc1cc(COC(=O)N(C(C)CS)C(C)CS)on1
InChIInChI=1S/C13H22N2O3S2/c1-4-11-5-12(18-14-11)6-17-13(16)15(9(2)7-19)10(3)8-20/h5,9-10,19-20H,4,6-8H2,1-3H3
InChIKeyRYXVKNPAJGELQI-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.81
Rot. Bonds7

About (3-ethyl-1,2-oxazol-5-yl)methyl N,N-bis(1-sulfanylpropan-2-yl)carbamate

(3-ethyl-1,2-oxazol-5-yl)methyl N,N-bis(1-sulfanylpropan-2-yl)carbamate (PubChem CID 88648893) has the molecular formula C13H22N2O3S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is (3-ethyl-1,2-oxazol-5-yl)methyl N,N-bis(1-sulfanylpropan-2-yl)carbamate.

Molecular Properties

Compound Name(3-ethyl-1,2-oxazol-5-yl)methyl N,N-bis(1-sulfanylpropan-2-yl)carbamate
PubChem CID88648893
Molecular FormulaC13H22N2O3S2
Molecular Weight318.46 g/mol
Exact Mass318.11
IUPAC Name(3-ethyl-1,2-oxazol-5-yl)methyl N,N-bis(1-sulfanylpropan-2-yl)carbamate
SMILESCCc1cc(COC(=O)N(C(C)CS)C(C)CS)on1
InChIInChI=1S/C13H22N2O3S2/c1-4-11-5-12(18-14-11)6-17-13(16)15(9(2)7-19)10(3)8-20/h5,9-10,19-20H,4,6-8H2,1-3H3
InChIKeyRYXVKNPAJGELQI-UHFFFAOYSA-N
XLogP2.81
TPSA55.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1,2-oxazol-5-yl)methyl N,N-bis(1-sulfanylpropan-2-yl)carbamate?
The IUPAC name of (3-ethyl-1,2-oxazol-5-yl)methyl N,N-bis(1-sulfanylpropan-2-yl)carbamate (CID 88648893) is (3-ethyl-1,2-oxazol-5-yl)methyl N,N-bis(1-sulfanylpropan-2-yl)carbamate.
What is the SMILES notation for (3-ethyl-1,2-oxazol-5-yl)methyl N,N-bis(1-sulfanylpropan-2-yl)carbamate?
The canonical SMILES for (3-ethyl-1,2-oxazol-5-yl)methyl N,N-bis(1-sulfanylpropan-2-yl)carbamate is CCc1cc(COC(=O)N(C(C)CS)C(C)CS)on1.
What is the InChIKey of (3-ethyl-1,2-oxazol-5-yl)methyl N,N-bis(1-sulfanylpropan-2-yl)carbamate?
The InChIKey is RYXVKNPAJGELQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S2/c1-4-11-5-12(18-14-11)6-17-13(16)15(9(2)7-19)10(3)8-20/h5,9-10,19-20H,4,6-8H2,1-3H3.
What are the key properties of (3-ethyl-1,2-oxazol-5-yl)methyl N,N-bis(1-sulfanylpropan-2-yl)carbamate?
(3-ethyl-1,2-oxazol-5-yl)methyl N,N-bis(1-sulfanylpropan-2-yl)carbamate has a molecular weight of 318.46 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1,2-oxazol-5-yl)methyl N,N-bis(1-sulfanylpropan-2-yl)carbamate is sourced from PubChem (CID 88648893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).