2-ethyloctadecyl(hexyl)carbamodithioic acid

C27H55NS2 — CID 19385197

IUPAC2-ethyloctadecyl(hexyl)carbamodithioic acid
SMILESCCCCCCCCCCCCCCCCC(CC)CN(CCCCCC)C(=S)S
InChIInChI=1S/C27H55NS2/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-21-23-26(6-3)25-28(27(29)30)24-22-10-8-5-2/h26H,4-25H2,1-3H3,(H,29,30)
InChIKeyGTBKIDZJJCJGHH-UHFFFAOYSA-N
MW457.88 g/mol
LogP9.98
Rot. Bonds23

About 2-ethyloctadecyl(hexyl)carbamodithioic acid

2-ethyloctadecyl(hexyl)carbamodithioic acid (PubChem CID 19385197) has the molecular formula C27H55NS2 and a molecular weight of 457.88 g/mol. Its IUPAC name is 2-ethyloctadecyl(hexyl)carbamodithioic acid.

Molecular Properties

Compound Name2-ethyloctadecyl(hexyl)carbamodithioic acid
PubChem CID19385197
Molecular FormulaC27H55NS2
Molecular Weight457.88 g/mol
Exact Mass457.38
IUPAC Name2-ethyloctadecyl(hexyl)carbamodithioic acid
SMILESCCCCCCCCCCCCCCCCC(CC)CN(CCCCCC)C(=S)S
InChIInChI=1S/C27H55NS2/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-21-23-26(6-3)25-28(27(29)30)24-22-10-8-5-2/h26H,4-25H2,1-3H3,(H,29,30)
InChIKeyGTBKIDZJJCJGHH-UHFFFAOYSA-N
XLogP9.98
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.88
LogP ≤ 59.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyloctadecyl(hexyl)carbamodithioic acid?
The IUPAC name of 2-ethyloctadecyl(hexyl)carbamodithioic acid (CID 19385197) is 2-ethyloctadecyl(hexyl)carbamodithioic acid.
What is the SMILES notation for 2-ethyloctadecyl(hexyl)carbamodithioic acid?
The canonical SMILES for 2-ethyloctadecyl(hexyl)carbamodithioic acid is CCCCCCCCCCCCCCCCC(CC)CN(CCCCCC)C(=S)S.
What is the InChIKey of 2-ethyloctadecyl(hexyl)carbamodithioic acid?
The InChIKey is GTBKIDZJJCJGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55NS2/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-21-23-26(6-3)25-28(27(29)30)24-22-10-8-5-2/h26H,4-25H2,1-3H3,(H,29,30).
What are the key properties of 2-ethyloctadecyl(hexyl)carbamodithioic acid?
2-ethyloctadecyl(hexyl)carbamodithioic acid has a molecular weight of 457.88 g/mol, XLogP of 9.98, 23 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyloctadecyl(hexyl)carbamodithioic acid is sourced from PubChem (CID 19385197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).