2-ethylhexanethioamide

C8H17NS — CID 87934878

IUPAC2-ethylhexanethioamide
SMILESCCCCC(CC)C(N)=S
InChIInChI=1S/C8H17NS/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)
InChIKeyMBNCJLOUDYDTIF-UHFFFAOYSA-N
MW159.30 g/mol
LogP2.49
Rot. Bonds5

About 2-ethylhexanethioamide

2-ethylhexanethioamide (PubChem CID 87934878) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is 2-ethylhexanethioamide.

Molecular Properties

Compound Name2-ethylhexanethioamide
PubChem CID87934878
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name2-ethylhexanethioamide
SMILESCCCCC(CC)C(N)=S
InChIInChI=1S/C8H17NS/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)
InChIKeyMBNCJLOUDYDTIF-UHFFFAOYSA-N
XLogP2.49
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(2-ethylhexanethioate);tin(4+)
CID 23161368
lithium;2-ethylhexanamide;hydride
CID 173043498
2-chlorohexanethioamide
CID 174768510
1-hydroxyethyl 2-ethylhexanoate
CID 22112693
N-(1-amino-1-sulfanylidenepentan-3-yl)-2-ethylhexanamide
CID 62651275
3,5-diethylnonan-4-one
CID 115785527
carbamodithioic acid;3-methanidylheptane;zinc
CID 174796340
CID 172720711
CID 172720711
trimethylplumbyl 2-ethylhexanoate
CID 16683317
azane;2-ethyldodecanamide
CID 174462460
3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate
CID 125473302
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexanethioamide?
The IUPAC name of 2-ethylhexanethioamide (CID 87934878) is 2-ethylhexanethioamide.
What is the SMILES notation for 2-ethylhexanethioamide?
The canonical SMILES for 2-ethylhexanethioamide is CCCCC(CC)C(N)=S.
What is the InChIKey of 2-ethylhexanethioamide?
The InChIKey is MBNCJLOUDYDTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10).
What are the key properties of 2-ethylhexanethioamide?
2-ethylhexanethioamide has a molecular weight of 159.30 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexanethioamide is sourced from PubChem (CID 87934878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).