1-(2-hydroxy-2-methyldodecyl)sulfinyl-2-methyldodecan-2-ol

C26H54O3S — CID 172710491

IUPAC1-(2-hydroxy-2-methyldodecyl)sulfinyl-2-methyldodecan-2-ol
SMILESCCCCCCCCCCC(C)(O)CS(=O)CC(C)(O)CCCCCCCCCC
InChIInChI=1S/C26H54O3S/c1-5-7-9-11-13-15-17-19-21-25(3,27)23-30(29)24-26(4,28)22-20-18-16-14-12-10-8-6-2/h27-28H,5-24H2,1-4H3
InChIKeyFEJQYIUTTOMBKT-UHFFFAOYSA-N
MW446.78 g/mol
LogP7.30
Rot. Bonds22

About 1-(2-hydroxy-2-methyldodecyl)sulfinyl-2-methyldodecan-2-ol

1-(2-hydroxy-2-methyldodecyl)sulfinyl-2-methyldodecan-2-ol (PubChem CID 172710491) has the molecular formula C26H54O3S and a molecular weight of 446.78 g/mol. Its IUPAC name is 1-(2-hydroxy-2-methyldodecyl)sulfinyl-2-methyldodecan-2-ol.

Molecular Properties

Compound Name1-(2-hydroxy-2-methyldodecyl)sulfinyl-2-methyldodecan-2-ol
PubChem CID172710491
Molecular FormulaC26H54O3S
Molecular Weight446.78 g/mol
Exact Mass446.38
IUPAC Name1-(2-hydroxy-2-methyldodecyl)sulfinyl-2-methyldodecan-2-ol
SMILESCCCCCCCCCCC(C)(O)CS(=O)CC(C)(O)CCCCCCCCCC
InChIInChI=1S/C26H54O3S/c1-5-7-9-11-13-15-17-19-21-25(3,27)23-30(29)24-26(4,28)22-20-18-16-14-12-10-8-6-2/h27-28H,5-24H2,1-4H3
InChIKeyFEJQYIUTTOMBKT-UHFFFAOYSA-N
XLogP7.30
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.78
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

13-methylheptacosan-13-ol
CID 87343529
4,7-dimethylpentadecane-4,7-diol
CID 89335583
2,5-dimethyloctadecane-2,5-diol
CID 90439837
azane;3-methylhenicosan-3-ol;hydrochloride
CID 173459542
4-hydroxy-4-methyltetradecan-2-one
CID 174972394
3-methyl-1-sulfanylnonan-3-ol
CID 142712851
7-hydroxy-7-methyldodecanoic acid
CID 21420590
2-methyldodecan-2-ol
CID 547702
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
2-methyl-1-(methylamino)undecan-2-ol
CID 66039125
2-decyl-2-methylicosanoic acid
CID 174997379

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-methyldodecyl)sulfinyl-2-methyldodecan-2-ol?
The IUPAC name of 1-(2-hydroxy-2-methyldodecyl)sulfinyl-2-methyldodecan-2-ol (CID 172710491) is 1-(2-hydroxy-2-methyldodecyl)sulfinyl-2-methyldodecan-2-ol.
What is the SMILES notation for 1-(2-hydroxy-2-methyldodecyl)sulfinyl-2-methyldodecan-2-ol?
The canonical SMILES for 1-(2-hydroxy-2-methyldodecyl)sulfinyl-2-methyldodecan-2-ol is CCCCCCCCCCC(C)(O)CS(=O)CC(C)(O)CCCCCCCCCC.
What is the InChIKey of 1-(2-hydroxy-2-methyldodecyl)sulfinyl-2-methyldodecan-2-ol?
The InChIKey is FEJQYIUTTOMBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54O3S/c1-5-7-9-11-13-15-17-19-21-25(3,27)23-30(29)24-26(4,28)22-20-18-16-14-12-10-8-6-2/h27-28H,5-24H2,1-4H3.
What are the key properties of 1-(2-hydroxy-2-methyldodecyl)sulfinyl-2-methyldodecan-2-ol?
1-(2-hydroxy-2-methyldodecyl)sulfinyl-2-methyldodecan-2-ol has a molecular weight of 446.78 g/mol, XLogP of 7.30, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-methyldodecyl)sulfinyl-2-methyldodecan-2-ol is sourced from PubChem (CID 172710491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).