3-(4-isothiocyanatobutyl)octadecan-2-one;2-(4-isothiocyanatobutyl)pentadecanoic acid;2-(2-isothiocyanatoethyl)pentadecanoic acid;2-(3-isothiocyanatopropyl)pentadecanoic acid

C80H148N4O7S4 — CID 158013950

IUPAC3-(4-isothiocyanatobutyl)octadecan-2-one;2-(4-isothiocyanatobutyl)pentadecanoic acid;2-(2-isothiocyanatoethyl)pentadecanoic acid;2-(3-isothiocyanatopropyl)pentadecanoic acid
SMILESCCCCCCCCCCCCCC(CCCCN=C=S)C(=O)O.CCCCCCCCCCCCCC(CCCN=C=S)C(=O)O.CCCCCCCCCCCCCC(CCN=C=S)C(=O)O.CCCCCCCCCCCCCCCC(CCCCN=C=S)C(C)=O
InChIInChI=1S/C23H43NOS.C20H37NO2S.C19H35NO2S.C18H33NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23(22(2)25)19-16-17-20-24-21-26;1-2-3-4-5-6-7-8-9-10-11-12-15-19(20(22)23)16-13-14-17-21-18-24;1-2-3-4-5-6-7-8-9-10-11-12-14-18(19(21)22)15-13-16-20-17-23;1-2-3-4-5-6-7-8-9-10-11-12-13-17(18(20)21)14-15-19-16-22/h23H,3-20H2,1-2H3;19H,2-17H2,1H3,(H,22,23);18H,2-16H2,1H3,(H,21,22);17H,2-15H2,1H3,(H,20,21)
InChIKeyFFFQXXXBTAIUPS-UHFFFAOYSA-N
MW1406.35 g/mol
LogP26.76
Rot. Bonds71

About 3-(4-isothiocyanatobutyl)octadecan-2-one;2-(4-isothiocyanatobutyl)pentadecanoic acid;2-(2-isothiocyanatoethyl)pentadecanoic acid;2-(3-isothiocyanatopropyl)pentadecanoic acid

3-(4-isothiocyanatobutyl)octadecan-2-one;2-(4-isothiocyanatobutyl)pentadecanoic acid;2-(2-isothiocyanatoethyl)pentadecanoic acid;2-(3-isothiocyanatopropyl)pentadecanoic acid (PubChem CID 158013950) has the molecular formula C80H148N4O7S4 and a molecular weight of 1406.35 g/mol. Its IUPAC name is 3-(4-isothiocyanatobutyl)octadecan-2-one;2-(4-isothiocyanatobutyl)pentadecanoic acid;2-(2-isothiocyanatoethyl)pentadecanoic acid;2-(3-isothiocyanatopropyl)pentadecanoic acid.

Molecular Properties

Compound Name3-(4-isothiocyanatobutyl)octadecan-2-one;2-(4-isothiocyanatobutyl)pentadecanoic acid;2-(2-isothiocyanatoethyl)pentadecanoic acid;2-(3-isothiocyanatopropyl)pentadecanoic acid
PubChem CID158013950
Molecular FormulaC80H148N4O7S4
Molecular Weight1406.35 g/mol
Exact Mass1405.02
IUPAC Name3-(4-isothiocyanatobutyl)octadecan-2-one;2-(4-isothiocyanatobutyl)pentadecanoic acid;2-(2-isothiocyanatoethyl)pentadecanoic acid;2-(3-isothiocyanatopropyl)pentadecanoic acid
SMILESCCCCCCCCCCCCCC(CCCCN=C=S)C(=O)O.CCCCCCCCCCCCCC(CCCN=C=S)C(=O)O.CCCCCCCCCCCCCC(CCN=C=S)C(=O)O.CCCCCCCCCCCCCCCC(CCCCN=C=S)C(C)=O
InChIInChI=1S/C23H43NOS.C20H37NO2S.C19H35NO2S.C18H33NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23(22(2)25)19-16-17-20-24-21-26;1-2-3-4-5-6-7-8-9-10-11-12-15-19(20(22)23)16-13-14-17-21-18-24;1-2-3-4-5-6-7-8-9-10-11-12-14-18(19(21)22)15-13-16-20-17-23;1-2-3-4-5-6-7-8-9-10-11-12-13-17(18(20)21)14-15-19-16-22/h23H,3-20H2,1-2H3;19H,2-17H2,1H3,(H,22,23);18H,2-16H2,1H3,(H,21,22);17H,2-15H2,1H3,(H,20,21)
InChIKeyFFFQXXXBTAIUPS-UHFFFAOYSA-N
XLogP26.76
TPSA178.41 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds71
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001406.35
LogP ≤ 526.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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'}

Analyze 3-(4-isothiocyanatobutyl)octadecan-2-one;2-(4-isothiocyanatobutyl)pentadecanoic acid;2-(2-isothiocyanatoethyl)pentadecanoic acid;2-(3-isothiocyanatopropyl)pentadecanoic acid with MolForge

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Related Compounds

2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
3-pentylnonan-2-one
CID 21290467
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625
2-hexylnonanoic acid
CID 18521424

Frequently Asked Questions

What is the IUPAC name of 3-(4-isothiocyanatobutyl)octadecan-2-one;2-(4-isothiocyanatobutyl)pentadecanoic acid;2-(2-isothiocyanatoethyl)pentadecanoic acid;2-(3-isothiocyanatopropyl)pentadecanoic acid?
The IUPAC name of 3-(4-isothiocyanatobutyl)octadecan-2-one;2-(4-isothiocyanatobutyl)pentadecanoic acid;2-(2-isothiocyanatoethyl)pentadecanoic acid;2-(3-isothiocyanatopropyl)pentadecanoic acid (CID 158013950) is 3-(4-isothiocyanatobutyl)octadecan-2-one;2-(4-isothiocyanatobutyl)pentadecanoic acid;2-(2-isothiocyanatoethyl)pentadecanoic acid;2-(3-isothiocyanatopropyl)pentadecanoic acid.
What is the SMILES notation for 3-(4-isothiocyanatobutyl)octadecan-2-one;2-(4-isothiocyanatobutyl)pentadecanoic acid;2-(2-isothiocyanatoethyl)pentadecanoic acid;2-(3-isothiocyanatopropyl)pentadecanoic acid?
The canonical SMILES for 3-(4-isothiocyanatobutyl)octadecan-2-one;2-(4-isothiocyanatobutyl)pentadecanoic acid;2-(2-isothiocyanatoethyl)pentadecanoic acid;2-(3-isothiocyanatopropyl)pentadecanoic acid is CCCCCCCCCCCCCC(CCCCN=C=S)C(=O)O.CCCCCCCCCCCCCC(CCCN=C=S)C(=O)O.CCCCCCCCCCCCCC(CCN=C=S)C(=O)O.CCCCCCCCCCCCCCCC(CCCCN=C=S)C(C)=O.
What is the InChIKey of 3-(4-isothiocyanatobutyl)octadecan-2-one;2-(4-isothiocyanatobutyl)pentadecanoic acid;2-(2-isothiocyanatoethyl)pentadecanoic acid;2-(3-isothiocyanatopropyl)pentadecanoic acid?
The InChIKey is FFFQXXXBTAIUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NOS.C20H37NO2S.C19H35NO2S.C18H33NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23(22(2)25)19-16-17-20-24-21-26;1-2-3-4-5-6-7-8-9-10-11-12-15-19(20(22)23)16-13-14-17-21-18-24;1-2-3-4-5-6-7-8-9-10-11-12-14-18(19(21)22)15-13-16-20-17-23;1-2-3-4-5-6-7-8-9-10-11-12-13-17(18(20)21)14-15-19-16-22/h23H,3-20H2,1-2H3;19H,2-17H2,1H3,(H,22,23);18H,2-16H2,1H3,(H,21,22);17H,2-15H2,1H3,(H,20,21).
What are the key properties of 3-(4-isothiocyanatobutyl)octadecan-2-one;2-(4-isothiocyanatobutyl)pentadecanoic acid;2-(2-isothiocyanatoethyl)pentadecanoic acid;2-(3-isothiocyanatopropyl)pentadecanoic acid?
3-(4-isothiocyanatobutyl)octadecan-2-one;2-(4-isothiocyanatobutyl)pentadecanoic acid;2-(2-isothiocyanatoethyl)pentadecanoic acid;2-(3-isothiocyanatopropyl)pentadecanoic acid has a molecular weight of 1406.35 g/mol, XLogP of 26.76, 71 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-isothiocyanatobutyl)octadecan-2-one;2-(4-isothiocyanatobutyl)pentadecanoic acid;2-(2-isothiocyanatoethyl)pentadecanoic acid;2-(3-isothiocyanatopropyl)pentadecanoic acid is sourced from PubChem (CID 158013950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).