7,12-dimethyl-7-sulfanyloxyoctadecane

C20H42OS — CID 89387000

IUPAC7,12-dimethyl-7-sulfanyloxyoctadecane
SMILESCCCCCCC(C)CCCCC(C)(CCCCCC)OS
InChIInChI=1S/C20H42OS/c1-5-7-9-11-15-19(3)16-12-14-18-20(4,21-22)17-13-10-8-6-2/h19,22H,5-18H2,1-4H3
InChIKeyKLFXRRLDDHBNTN-UHFFFAOYSA-N
MW330.62 g/mol
LogP7.74
Rot. Bonds16

About 7,12-dimethyl-7-sulfanyloxyoctadecane

7,12-dimethyl-7-sulfanyloxyoctadecane (PubChem CID 89387000) has the molecular formula C20H42OS and a molecular weight of 330.62 g/mol. Its IUPAC name is 7,12-dimethyl-7-sulfanyloxyoctadecane.

Molecular Properties

Compound Name7,12-dimethyl-7-sulfanyloxyoctadecane
PubChem CID89387000
Molecular FormulaC20H42OS
Molecular Weight330.62 g/mol
Exact Mass330.30
IUPAC Name7,12-dimethyl-7-sulfanyloxyoctadecane
SMILESCCCCCCC(C)CCCCC(C)(CCCCCC)OS
InChIInChI=1S/C20H42OS/c1-5-7-9-11-15-19(3)16-12-14-18-20(4,21-22)17-13-10-8-6-2/h19,22H,5-18H2,1-4H3
InChIKeyKLFXRRLDDHBNTN-UHFFFAOYSA-N
XLogP7.74
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.62
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-methyloctacosane
CID 22223942
27-methyltripentacontane
CID 91450521
8,13-dimethyloctacosane
CID 71323274
6-methylheptacosane
CID 22223776
15-methylhexatriacontane
CID 86002594
10,16-dimethyldotriacontane
CID 91748795
15-methyldotriacontane
CID 54168480
20-methyltetracontane
CID 20659070
8-methyloctacosane
CID 22224109
13,19-dimethylhentriacontane
CID 86136051
(6S)-6-methylnonadecane
CID 170848379
13,23-dimethylhexatriacontane
CID 6430392

Frequently Asked Questions

What is the IUPAC name of 7,12-dimethyl-7-sulfanyloxyoctadecane?
The IUPAC name of 7,12-dimethyl-7-sulfanyloxyoctadecane (CID 89387000) is 7,12-dimethyl-7-sulfanyloxyoctadecane.
What is the SMILES notation for 7,12-dimethyl-7-sulfanyloxyoctadecane?
The canonical SMILES for 7,12-dimethyl-7-sulfanyloxyoctadecane is CCCCCCC(C)CCCCC(C)(CCCCCC)OS.
What is the InChIKey of 7,12-dimethyl-7-sulfanyloxyoctadecane?
The InChIKey is KLFXRRLDDHBNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42OS/c1-5-7-9-11-15-19(3)16-12-14-18-20(4,21-22)17-13-10-8-6-2/h19,22H,5-18H2,1-4H3.
What are the key properties of 7,12-dimethyl-7-sulfanyloxyoctadecane?
7,12-dimethyl-7-sulfanyloxyoctadecane has a molecular weight of 330.62 g/mol, XLogP of 7.74, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12-dimethyl-7-sulfanyloxyoctadecane is sourced from PubChem (CID 89387000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).