(8S)-8-[(S)-tert-butylsulfinyl]-2-methyloctadecan-7-ol

C23H48O2S — CID 134905422

IUPAC(8S)-8-[(S)-tert-butylsulfinyl]-2-methyloctadecan-7-ol
SMILESCCCCCCCCCC[C@@H](C(O)CCCCC(C)C)[S@](=O)C(C)(C)C
InChIInChI=1S/C23H48O2S/c1-7-8-9-10-11-12-13-14-19-22(26(25)23(4,5)6)21(24)18-16-15-17-20(2)3/h20-22,24H,7-19H2,1-6H3/t21?,22-,26-/m0/s1
InChIKeyRNQCXSYCWONJDP-PAGQWHICSA-N
MW388.70 g/mol
LogP7.01
Rot. Bonds16

About (8S)-8-[(S)-tert-butylsulfinyl]-2-methyloctadecan-7-ol

(8S)-8-[(S)-tert-butylsulfinyl]-2-methyloctadecan-7-ol (PubChem CID 134905422) has the molecular formula C23H48O2S and a molecular weight of 388.70 g/mol. Its IUPAC name is (8S)-8-[(S)-tert-butylsulfinyl]-2-methyloctadecan-7-ol.

Molecular Properties

Compound Name(8S)-8-[(S)-tert-butylsulfinyl]-2-methyloctadecan-7-ol
PubChem CID134905422
Molecular FormulaC23H48O2S
Molecular Weight388.70 g/mol
Exact Mass388.34
IUPAC Name(8S)-8-[(S)-tert-butylsulfinyl]-2-methyloctadecan-7-ol
SMILESCCCCCCCCCC[C@@H](C(O)CCCCC(C)C)[S@](=O)C(C)(C)C
InChIInChI=1S/C23H48O2S/c1-7-8-9-10-11-12-13-14-19-22(26(25)23(4,5)6)21(24)18-16-15-17-20(2)3/h20-22,24H,7-19H2,1-6H3/t21?,22-,26-/m0/s1
InChIKeyRNQCXSYCWONJDP-PAGQWHICSA-N
XLogP7.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.70
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Hydroxydecylsulfinyl)decan-2-ol
CID 53471255
2-Octylsulfinylnonane-1,3-diol
CID 91602512
(8R)-8-[(S)-tert-butylsulfinyl]-2-methyloctadecan-7-ol
CID 134905681
[(2S,3S,4S)-3-hexyl-4-methyl-1-oxothietan-2-yl]methanol
CID 134926539
[(2R,3R,4S)-3-hexyl-4-methyl-1-oxothietan-2-yl]methanol
CID 134994631
Sulfoxide, 2-hydroxyoctyl t-butyl
CID 546471
7-(7-Hydroxy-6,6-dimethylheptyl)sulfinyl-2,2-dimethylheptan-1-ol
CID 10268594
2-Decoxy-3-(2-methylundecylsulfanyl)propan-1-ol
CID 15839506
8-(8-Hydroxy-6,6-dimethyloctyl)sulfinyl-3,3-dimethyloctan-1-ol
CID 18752733
9-(9-Hydroxy-6,6-dimethylnonyl)sulfinyl-4,4-dimethylnonan-1-ol
CID 18752749
8-(8-Hydroxy-5,5-dimethyloctyl)sulfinyl-4,4-dimethyloctan-1-ol
CID 18752761
1-Ethylsulfinyldodecan-2-ol
CID 19907013

Frequently Asked Questions

What is the IUPAC name of (8S)-8-[(S)-tert-butylsulfinyl]-2-methyloctadecan-7-ol?
The IUPAC name of (8S)-8-[(S)-tert-butylsulfinyl]-2-methyloctadecan-7-ol (CID 134905422) is (8S)-8-[(S)-tert-butylsulfinyl]-2-methyloctadecan-7-ol.
What is the SMILES notation for (8S)-8-[(S)-tert-butylsulfinyl]-2-methyloctadecan-7-ol?
The canonical SMILES for (8S)-8-[(S)-tert-butylsulfinyl]-2-methyloctadecan-7-ol is CCCCCCCCCC[C@@H](C(O)CCCCC(C)C)[S@](=O)C(C)(C)C.
What is the InChIKey of (8S)-8-[(S)-tert-butylsulfinyl]-2-methyloctadecan-7-ol?
The InChIKey is RNQCXSYCWONJDP-PAGQWHICSA-N. The full InChI is InChI=1S/C23H48O2S/c1-7-8-9-10-11-12-13-14-19-22(26(25)23(4,5)6)21(24)18-16-15-17-20(2)3/h20-22,24H,7-19H2,1-6H3/t21?,22-,26-/m0/s1.
What are the key properties of (8S)-8-[(S)-tert-butylsulfinyl]-2-methyloctadecan-7-ol?
(8S)-8-[(S)-tert-butylsulfinyl]-2-methyloctadecan-7-ol has a molecular weight of 388.70 g/mol, XLogP of 7.01, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-[(S)-tert-butylsulfinyl]-2-methyloctadecan-7-ol is sourced from PubChem (CID 134905422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).