2-ethyldecanethioic S-acid

C12H24OS — CID 20634435

IUPAC2-ethyldecanethioic S-acid
SMILESCCCCCCCCC(CC)C(=O)S
InChIInChI=1S/C12H24OS/c1-3-5-6-7-8-9-10-11(4-2)12(13)14/h11H,3-10H2,1-2H3,(H,13,14)
InChIKeyMXFVTGQRGZMKKL-UHFFFAOYSA-N
MW216.39 g/mol
LogP4.22
Rot. Bonds9

About 2-ethyldecanethioic S-acid

2-ethyldecanethioic S-acid (PubChem CID 20634435) has the molecular formula C12H24OS and a molecular weight of 216.39 g/mol. Its IUPAC name is 2-ethyldecanethioic S-acid.

Molecular Properties

Compound Name2-ethyldecanethioic S-acid
PubChem CID20634435
Molecular FormulaC12H24OS
Molecular Weight216.39 g/mol
Exact Mass216.15
IUPAC Name2-ethyldecanethioic S-acid
SMILESCCCCCCCCC(CC)C(=O)S
InChIInChI=1S/C12H24OS/c1-3-5-6-7-8-9-10-11(4-2)12(13)14/h11H,3-10H2,1-2H3,(H,13,14)
InChIKeyMXFVTGQRGZMKKL-UHFFFAOYSA-N
XLogP4.22
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(2R)-2-ethyldodecanoic acid
CID 98093060
(4S)-4-ethyldecan-3-one
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CID 11687075
azane;2-ethyldodecanamide
CID 174462460
ethyl 2-ethyldocosanoate
CID 175304380
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CID 90238812
lithium 2-ethyloctanoate
CID 155386691

Frequently Asked Questions

What is the IUPAC name of 2-ethyldecanethioic S-acid?
The IUPAC name of 2-ethyldecanethioic S-acid (CID 20634435) is 2-ethyldecanethioic S-acid.
What is the SMILES notation for 2-ethyldecanethioic S-acid?
The canonical SMILES for 2-ethyldecanethioic S-acid is CCCCCCCCC(CC)C(=O)S.
What is the InChIKey of 2-ethyldecanethioic S-acid?
The InChIKey is MXFVTGQRGZMKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24OS/c1-3-5-6-7-8-9-10-11(4-2)12(13)14/h11H,3-10H2,1-2H3,(H,13,14).
What are the key properties of 2-ethyldecanethioic S-acid?
2-ethyldecanethioic S-acid has a molecular weight of 216.39 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyldecanethioic S-acid is sourced from PubChem (CID 20634435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).