2-hydroxytetradecanoyl isothiocyanate

C15H27NO2S — CID 71375409

IUPAC2-hydroxytetradecanoyl isothiocyanate
SMILESCCCCCCCCCCCCC(O)C(=O)N=C=S
InChIInChI=1S/C15H27NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-14(17)15(18)16-13-19/h14,17H,2-12H2,1H3
InChIKeyRSVBJUFTSWKVLT-UHFFFAOYSA-N
MW285.45 g/mol
LogP4.29
Rot. Bonds12

About 2-hydroxytetradecanoyl isothiocyanate

2-hydroxytetradecanoyl isothiocyanate (PubChem CID 71375409) has the molecular formula C15H27NO2S and a molecular weight of 285.45 g/mol. Its IUPAC name is 2-hydroxytetradecanoyl isothiocyanate.

Molecular Properties

Compound Name2-hydroxytetradecanoyl isothiocyanate
PubChem CID71375409
Molecular FormulaC15H27NO2S
Molecular Weight285.45 g/mol
Exact Mass285.18
IUPAC Name2-hydroxytetradecanoyl isothiocyanate
SMILESCCCCCCCCCCCCC(O)C(=O)N=C=S
InChIInChI=1S/C15H27NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-14(17)15(18)16-13-19/h14,17H,2-12H2,1H3
InChIKeyRSVBJUFTSWKVLT-UHFFFAOYSA-N
XLogP4.29
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxydecanoic acid
CID 161255514
(2R)-2-hydroxydecanoic acid
CID 13144006
2-hydroxytridecanoic acid
CID 5282901
2-hydroxyoctadecanoic acid
CID 87724091
3-hydroxydecan-2-one
CID 12524096
(2S)-2-hydroxytricosanoyl iodide
CID 98117445
2-hydroxyoctadecanamide
CID 14598043
2-hydroxydocosanoate
CID 22361325
2-hydroxytetradecanoic acid;titanium
CID 174290276
(2S)-2-hydroxyoctadecanoate
CID 21145041
2-hydroxyheptanoic acid
CID 2750949
(9S)-9-hydroxyhexadecan-8-one
CID 97045447

Frequently Asked Questions

What is the IUPAC name of 2-hydroxytetradecanoyl isothiocyanate?
The IUPAC name of 2-hydroxytetradecanoyl isothiocyanate (CID 71375409) is 2-hydroxytetradecanoyl isothiocyanate.
What is the SMILES notation for 2-hydroxytetradecanoyl isothiocyanate?
The canonical SMILES for 2-hydroxytetradecanoyl isothiocyanate is CCCCCCCCCCCCC(O)C(=O)N=C=S.
What is the InChIKey of 2-hydroxytetradecanoyl isothiocyanate?
The InChIKey is RSVBJUFTSWKVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-14(17)15(18)16-13-19/h14,17H,2-12H2,1H3.
What are the key properties of 2-hydroxytetradecanoyl isothiocyanate?
2-hydroxytetradecanoyl isothiocyanate has a molecular weight of 285.45 g/mol, XLogP of 4.29, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxytetradecanoyl isothiocyanate is sourced from PubChem (CID 71375409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).