6-(dimethoxymethyl)tetradecane-3-thiol

C17H36O2S — CID 150828856

IUPAC6-(dimethoxymethyl)tetradecane-3-thiol
SMILESCCCCCCCCC(CCC(S)CC)C(OC)OC
InChIInChI=1S/C17H36O2S/c1-5-7-8-9-10-11-12-15(17(18-3)19-4)13-14-16(20)6-2/h15-17,20H,5-14H2,1-4H3
InChIKeyKLNCFUKVSIHNFL-UHFFFAOYSA-N
MW304.54 g/mol
LogP5.46
Rot. Bonds14

About 6-(dimethoxymethyl)tetradecane-3-thiol

6-(dimethoxymethyl)tetradecane-3-thiol (PubChem CID 150828856) has the molecular formula C17H36O2S and a molecular weight of 304.54 g/mol. Its IUPAC name is 6-(dimethoxymethyl)tetradecane-3-thiol.

Molecular Properties

Compound Name6-(dimethoxymethyl)tetradecane-3-thiol
PubChem CID150828856
Molecular FormulaC17H36O2S
Molecular Weight304.54 g/mol
Exact Mass304.24
IUPAC Name6-(dimethoxymethyl)tetradecane-3-thiol
SMILESCCCCCCCCC(CCC(S)CC)C(OC)OC
InChIInChI=1S/C17H36O2S/c1-5-7-8-9-10-11-12-15(17(18-3)19-4)13-14-16(20)6-2/h15-17,20H,5-14H2,1-4H3
InChIKeyKLNCFUKVSIHNFL-UHFFFAOYSA-N
XLogP5.46
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.54
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

9,10-diethyloctadecane
CID 530164
dodecane-6-thiol
CID 18757094
7,8-dihexylicosane
CID 21490611
9,10-dioctylhexacosane
CID 21470284
N-[2-(dimethoxymethyl)decyl]aniline
CID 152642326
2-chloro-1,1-dimethoxynonane
CID 14619929
19-heptadecan-3-ylnonatriacontane
CID 57212477
5,6-diethyldodecane
CID 90761715
6-ethyl-7-pentyltetradecane
CID 123140274
1-[4-(dimethoxymethyl)tridecyl]-4-methylpiperidine
CID 150261400
8,9-dibutylhexadecane
CID 530025
4-ethyl-3-methylundecane
CID 57279647

Frequently Asked Questions

What is the IUPAC name of 6-(dimethoxymethyl)tetradecane-3-thiol?
The IUPAC name of 6-(dimethoxymethyl)tetradecane-3-thiol (CID 150828856) is 6-(dimethoxymethyl)tetradecane-3-thiol.
What is the SMILES notation for 6-(dimethoxymethyl)tetradecane-3-thiol?
The canonical SMILES for 6-(dimethoxymethyl)tetradecane-3-thiol is CCCCCCCCC(CCC(S)CC)C(OC)OC.
What is the InChIKey of 6-(dimethoxymethyl)tetradecane-3-thiol?
The InChIKey is KLNCFUKVSIHNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O2S/c1-5-7-8-9-10-11-12-15(17(18-3)19-4)13-14-16(20)6-2/h15-17,20H,5-14H2,1-4H3.
What are the key properties of 6-(dimethoxymethyl)tetradecane-3-thiol?
6-(dimethoxymethyl)tetradecane-3-thiol has a molecular weight of 304.54 g/mol, XLogP of 5.46, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethoxymethyl)tetradecane-3-thiol is sourced from PubChem (CID 150828856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).