2-acetyloxyethyl acetate;ethane-1,2-diol;S-ethyl N,N-bis(2-methylpropyl)carbamothioate

C19H39NO7S — CID 87080572

IUPAC2-acetyloxyethyl acetate;ethane-1,2-diol;S-ethyl N,N-bis(2-methylpropyl)carbamothioate
SMILESCC(=O)OCCOC(C)=O.CCSC(=O)N(CC(C)C)CC(C)C.OCCO
InChIInChI=1S/C11H23NOS.C6H10O4.C2H6O2/c1-6-14-11(13)12(7-9(2)3)8-10(4)5;1-5(7)9-3-4-10-6(2)8;3-1-2-4/h9-10H,6-8H2,1-5H3;3-4H2,1-2H3;3-4H,1-2H2
InChIKeyGEHWSXPJUBLPTD-UHFFFAOYSA-N
MW425.59 g/mol
LogP2.56
Rot. Bonds9

About 2-acetyloxyethyl acetate;ethane-1,2-diol;S-ethyl N,N-bis(2-methylpropyl)carbamothioate

2-acetyloxyethyl acetate;ethane-1,2-diol;S-ethyl N,N-bis(2-methylpropyl)carbamothioate (PubChem CID 87080572) has the molecular formula C19H39NO7S and a molecular weight of 425.59 g/mol. Its IUPAC name is 2-acetyloxyethyl acetate;ethane-1,2-diol;S-ethyl N,N-bis(2-methylpropyl)carbamothioate.

Molecular Properties

Compound Name2-acetyloxyethyl acetate;ethane-1,2-diol;S-ethyl N,N-bis(2-methylpropyl)carbamothioate
PubChem CID87080572
Molecular FormulaC19H39NO7S
Molecular Weight425.59 g/mol
Exact Mass425.24
IUPAC Name2-acetyloxyethyl acetate;ethane-1,2-diol;S-ethyl N,N-bis(2-methylpropyl)carbamothioate
SMILESCC(=O)OCCOC(C)=O.CCSC(=O)N(CC(C)C)CC(C)C.OCCO
InChIInChI=1S/C11H23NOS.C6H10O4.C2H6O2/c1-6-14-11(13)12(7-9(2)3)8-10(4)5;1-5(7)9-3-4-10-6(2)8;3-1-2-4/h9-10H,6-8H2,1-5H3;3-4H2,1-2H3;3-4H,1-2H2
InChIKeyGEHWSXPJUBLPTD-UHFFFAOYSA-N
XLogP2.56
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.59
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

S-ethyl N,N-bis(2-methylpropyl)carbamothioate;2-hydroxyethyl acetate
CID 139485074
2-ethoxyethanol;S-ethyl N,N-bis(2-methylpropyl)carbamothioate
CID 87080557
S-ethyl N,N-bis(2-methylpropyl)carbamothioate;manganese
CID 88818458
S-ethyl N,N-bis(2-methylpropyl)carbamothioate;titanium
CID 87157632
ethene;S-ethyl N,N-bis(2-methylpropyl)carbamothioate
CID 87296608
magnesium;S-ethyl N,N-bis(2-methylpropyl)carbamothioate;hydride;titanium
CID 173386535
carbamothioic S-acid;S-ethyl N,N-bis(2-methylpropyl)carbamothioate;S-ethyl N,N-dipropylcarbamothioate
CID 88676434
butyl acetate;3-methylbutan-1-ol
CID 160765473
butan-1-ol;3-methylbutyl acetate
CID 159919407
2-acetyloxyethoxycarbonyl-ethyl-dimethylazanium
CID 123974119
3-methylbutyl acetate;oxophosphanium
CID 159706016
butyl acetate;2-methylpropan-1-ol
CID 118093159

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl acetate;ethane-1,2-diol;S-ethyl N,N-bis(2-methylpropyl)carbamothioate?
The IUPAC name of 2-acetyloxyethyl acetate;ethane-1,2-diol;S-ethyl N,N-bis(2-methylpropyl)carbamothioate (CID 87080572) is 2-acetyloxyethyl acetate;ethane-1,2-diol;S-ethyl N,N-bis(2-methylpropyl)carbamothioate.
What is the SMILES notation for 2-acetyloxyethyl acetate;ethane-1,2-diol;S-ethyl N,N-bis(2-methylpropyl)carbamothioate?
The canonical SMILES for 2-acetyloxyethyl acetate;ethane-1,2-diol;S-ethyl N,N-bis(2-methylpropyl)carbamothioate is CC(=O)OCCOC(C)=O.CCSC(=O)N(CC(C)C)CC(C)C.OCCO.
What is the InChIKey of 2-acetyloxyethyl acetate;ethane-1,2-diol;S-ethyl N,N-bis(2-methylpropyl)carbamothioate?
The InChIKey is GEHWSXPJUBLPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS.C6H10O4.C2H6O2/c1-6-14-11(13)12(7-9(2)3)8-10(4)5;1-5(7)9-3-4-10-6(2)8;3-1-2-4/h9-10H,6-8H2,1-5H3;3-4H2,1-2H3;3-4H,1-2H2.
What are the key properties of 2-acetyloxyethyl acetate;ethane-1,2-diol;S-ethyl N,N-bis(2-methylpropyl)carbamothioate?
2-acetyloxyethyl acetate;ethane-1,2-diol;S-ethyl N,N-bis(2-methylpropyl)carbamothioate has a molecular weight of 425.59 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl acetate;ethane-1,2-diol;S-ethyl N,N-bis(2-methylpropyl)carbamothioate is sourced from PubChem (CID 87080572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).