2-octadecoxyethanethiol

C20H42OS — CID 54282852

IUPAC2-octadecoxyethanethiol
SMILESCCCCCCCCCCCCCCCCCCOCCS
InChIInChI=1S/C20H42OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-22/h22H,2-20H2,1H3
InChIKeyRRZWEKHXRJYDRV-UHFFFAOYSA-N
MW330.62 g/mol
LogP7.19
Rot. Bonds19

About 2-octadecoxyethanethiol

2-octadecoxyethanethiol (PubChem CID 54282852) has the molecular formula C20H42OS and a molecular weight of 330.62 g/mol. Its IUPAC name is 2-octadecoxyethanethiol.

Molecular Properties

Compound Name2-octadecoxyethanethiol
PubChem CID54282852
Molecular FormulaC20H42OS
Molecular Weight330.62 g/mol
Exact Mass330.30
IUPAC Name2-octadecoxyethanethiol
SMILESCCCCCCCCCCCCCCCCCCOCCS
InChIInChI=1S/C20H42OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-22/h22H,2-20H2,1H3
InChIKeyRRZWEKHXRJYDRV-UHFFFAOYSA-N
XLogP7.19
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.62
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-dodecoxyhexadecane
CID 22256973
1-decoxydocosane
CID 87077677
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
1-(2-decoxyethoxy)decane
CID 14009354
1-hexoxyhexane;yttrium
CID 87066735
1-[2-[2-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]heptane
CID 150797704
1-[2-(2-tetradecoxyethoxy)ethoxy]tetradecane
CID 10743953

Frequently Asked Questions

What is the IUPAC name of 2-octadecoxyethanethiol?
The IUPAC name of 2-octadecoxyethanethiol (CID 54282852) is 2-octadecoxyethanethiol.
What is the SMILES notation for 2-octadecoxyethanethiol?
The canonical SMILES for 2-octadecoxyethanethiol is CCCCCCCCCCCCCCCCCCOCCS.
What is the InChIKey of 2-octadecoxyethanethiol?
The InChIKey is RRZWEKHXRJYDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-22/h22H,2-20H2,1H3.
What are the key properties of 2-octadecoxyethanethiol?
2-octadecoxyethanethiol has a molecular weight of 330.62 g/mol, XLogP of 7.19, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecoxyethanethiol is sourced from PubChem (CID 54282852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).