2-ethylhexyl N-methylethanimidothioate

C11H23NS — CID 155392215

IUPAC2-ethylhexyl N-methylethanimidothioate
SMILESCCCCC(CC)CS/C(C)=N/C
InChIInChI=1S/C11H23NS/c1-5-7-8-11(6-2)9-13-10(3)12-4/h11H,5-9H2,1-4H3/b12-10+
InChIKeyMNVPMMRQEDZKTA-ZRDIBKRKSA-N
MW201.38 g/mol
LogP3.98
Rot. Bonds6

About 2-ethylhexyl N-methylethanimidothioate

2-ethylhexyl N-methylethanimidothioate (PubChem CID 155392215) has the molecular formula C11H23NS and a molecular weight of 201.38 g/mol. Its IUPAC name is 2-ethylhexyl N-methylethanimidothioate.

Molecular Properties

Compound Name2-ethylhexyl N-methylethanimidothioate
PubChem CID155392215
Molecular FormulaC11H23NS
Molecular Weight201.38 g/mol
Exact Mass201.16
IUPAC Name2-ethylhexyl N-methylethanimidothioate
SMILESCCCCC(CC)CS/C(C)=N/C
InChIInChI=1S/C11H23NS/c1-5-7-8-11(6-2)9-13-10(3)12-4/h11H,5-9H2,1-4H3/b12-10+
InChIKeyMNVPMMRQEDZKTA-ZRDIBKRKSA-N
XLogP3.98
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

S-(2-ethylhexyl) 2-hydroxyethanethioate
CID 57180987
2,3-bis(2-ethylhexylsulfanyl)but-2-enedinitrile
CID 123201122
(3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane
CID 92525109
2-ethylhexyl carbamodithioate;iron
CID 161170944
3-(heptan-3-ylsulfanylmethyl)heptane
CID 134593171
3-(butylsulfanylmethyl)heptane
CID 54216540
4-(2-ethylhexylsulfanyl)phenol
CID 63428168
[dihydroxy(2-methylpropylsulfanyl)-λ5-phosphanylidene]-(2-ethylhexyl)sulfanium
CID 172731992
antimony(3+);tris(2-(2-ethylhexylsulfanyl)-2-hydroxyacetate)
CID 173393888
tributyl(2-ethylhexyl)phosphanium
CID 20519085
1-Hexanol, 2-ethyl-, magnesium salt (2:1)
CID 74764164
2-ethylhexan-1-ol;hydron
CID 175010288

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl N-methylethanimidothioate?
The IUPAC name of 2-ethylhexyl N-methylethanimidothioate (CID 155392215) is 2-ethylhexyl N-methylethanimidothioate.
What is the SMILES notation for 2-ethylhexyl N-methylethanimidothioate?
The canonical SMILES for 2-ethylhexyl N-methylethanimidothioate is CCCCC(CC)CS/C(C)=N/C.
What is the InChIKey of 2-ethylhexyl N-methylethanimidothioate?
The InChIKey is MNVPMMRQEDZKTA-ZRDIBKRKSA-N. The full InChI is InChI=1S/C11H23NS/c1-5-7-8-11(6-2)9-13-10(3)12-4/h11H,5-9H2,1-4H3/b12-10+.
What are the key properties of 2-ethylhexyl N-methylethanimidothioate?
2-ethylhexyl N-methylethanimidothioate has a molecular weight of 201.38 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl N-methylethanimidothioate is sourced from PubChem (CID 155392215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).