S-ethyl N,N-bis(2-methylpropyl)carbamothioate;2-hydroxyethyl acetate

C15H31NO4S — CID 139485074

IUPACS-ethyl N,N-bis(2-methylpropyl)carbamothioate;2-hydroxyethyl acetate
SMILESCC(=O)OCCO.CCSC(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C11H23NOS.C4H8O3/c1-6-14-11(13)12(7-9(2)3)8-10(4)5;1-4(6)7-3-2-5/h9-10H,6-8H2,1-5H3;5H,2-3H2,1H3
InChIKeyDFZXCRLULOKUEO-UHFFFAOYSA-N
MW321.48 g/mol
LogP3.02
Rot. Bonds7

About S-ethyl N,N-bis(2-methylpropyl)carbamothioate;2-hydroxyethyl acetate

S-ethyl N,N-bis(2-methylpropyl)carbamothioate;2-hydroxyethyl acetate (PubChem CID 139485074) has the molecular formula C15H31NO4S and a molecular weight of 321.48 g/mol. Its IUPAC name is S-ethyl N,N-bis(2-methylpropyl)carbamothioate;2-hydroxyethyl acetate.

Molecular Properties

Compound NameS-ethyl N,N-bis(2-methylpropyl)carbamothioate;2-hydroxyethyl acetate
PubChem CID139485074
Molecular FormulaC15H31NO4S
Molecular Weight321.48 g/mol
Exact Mass321.20
IUPAC NameS-ethyl N,N-bis(2-methylpropyl)carbamothioate;2-hydroxyethyl acetate
SMILESCC(=O)OCCO.CCSC(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C11H23NOS.C4H8O3/c1-6-14-11(13)12(7-9(2)3)8-10(4)5;1-4(6)7-3-2-5/h9-10H,6-8H2,1-5H3;5H,2-3H2,1H3
InChIKeyDFZXCRLULOKUEO-UHFFFAOYSA-N
XLogP3.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-acetyloxyethyl acetate;ethane-1,2-diol;S-ethyl N,N-bis(2-methylpropyl)carbamothioate
CID 87080572
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
2-hydroxyethyl acetate;propane-1,2-diol
CID 158780453
S-methyl N,N-bis(2-methylpropyl)carbamothioate
CID 20780776
butan-1-ol;3-methylbutyl acetate
CID 159919407
butyl acetate;3-methylbutan-1-ol
CID 160765473
2-hydroxyethyl acetate;2-methoxyethyl acetate
CID 159506787

Frequently Asked Questions

What is the IUPAC name of S-ethyl N,N-bis(2-methylpropyl)carbamothioate;2-hydroxyethyl acetate?
The IUPAC name of S-ethyl N,N-bis(2-methylpropyl)carbamothioate;2-hydroxyethyl acetate (CID 139485074) is S-ethyl N,N-bis(2-methylpropyl)carbamothioate;2-hydroxyethyl acetate.
What is the SMILES notation for S-ethyl N,N-bis(2-methylpropyl)carbamothioate;2-hydroxyethyl acetate?
The canonical SMILES for S-ethyl N,N-bis(2-methylpropyl)carbamothioate;2-hydroxyethyl acetate is CC(=O)OCCO.CCSC(=O)N(CC(C)C)CC(C)C.
What is the InChIKey of S-ethyl N,N-bis(2-methylpropyl)carbamothioate;2-hydroxyethyl acetate?
The InChIKey is DFZXCRLULOKUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS.C4H8O3/c1-6-14-11(13)12(7-9(2)3)8-10(4)5;1-4(6)7-3-2-5/h9-10H,6-8H2,1-5H3;5H,2-3H2,1H3.
What are the key properties of S-ethyl N,N-bis(2-methylpropyl)carbamothioate;2-hydroxyethyl acetate?
S-ethyl N,N-bis(2-methylpropyl)carbamothioate;2-hydroxyethyl acetate has a molecular weight of 321.48 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl N,N-bis(2-methylpropyl)carbamothioate;2-hydroxyethyl acetate is sourced from PubChem (CID 139485074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).