1-methylsulfanyl-4-(trimethoxymethyl)dodecane

C17H36O3S — CID 150283206

IUPAC1-methylsulfanyl-4-(trimethoxymethyl)dodecane
SMILESCCCCCCCCC(CCCSC)C(OC)(OC)OC
InChIInChI=1S/C17H36O3S/c1-6-7-8-9-10-11-13-16(14-12-15-21-5)17(18-2,19-3)20-4/h16H,6-15H2,1-5H3
InChIKeyGGAKYOQSBSIPTE-UHFFFAOYSA-N
MW320.54 g/mol
LogP5.09
Rot. Bonds15

About 1-methylsulfanyl-4-(trimethoxymethyl)dodecane

1-methylsulfanyl-4-(trimethoxymethyl)dodecane (PubChem CID 150283206) has the molecular formula C17H36O3S and a molecular weight of 320.54 g/mol. Its IUPAC name is 1-methylsulfanyl-4-(trimethoxymethyl)dodecane.

Molecular Properties

Compound Name1-methylsulfanyl-4-(trimethoxymethyl)dodecane
PubChem CID150283206
Molecular FormulaC17H36O3S
Molecular Weight320.54 g/mol
Exact Mass320.24
IUPAC Name1-methylsulfanyl-4-(trimethoxymethyl)dodecane
SMILESCCCCCCCCC(CCCSC)C(OC)(OC)OC
InChIInChI=1S/C17H36O3S/c1-6-7-8-9-10-11-13-16(14-12-15-21-5)17(18-2,19-3)20-4/h16H,6-15H2,1-5H3
InChIKeyGGAKYOQSBSIPTE-UHFFFAOYSA-N
XLogP5.09
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.54
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(trimethoxymethyl)tridecane
CID 151806345
4-(trimethoxymethyl)dodecane;hydrochloride
CID 172790816
3-(trimethoxymethyl)undecane
CID 150552650
2-methyl-5-(trimethoxymethyl)tridecane
CID 151591018
1,1,1-trifluoro-5-(trimethoxymethyl)tridecane
CID 150730779
butan-1-amine;4-(trimethoxymethyl)dodecane
CID 159368257
2-methyl-4-(trimethoxymethyl)dodecane
CID 150841512
3-(trimethoxymethyl)decylbenzene
CID 151123781
1-sulfonyl-4-(trimethoxymethyl)dodecane
CID 151131414
N'-[4-(trimethoxymethyl)undecyl]ethane-1,2-diamine
CID 150981687
1-fluoro-4-[3-(trimethoxymethyl)undecyl]benzene
CID 150959442
1,1,1,2,2,3,3-heptafluoro-6-(trimethoxymethyl)tetradecane
CID 150818115

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-4-(trimethoxymethyl)dodecane?
The IUPAC name of 1-methylsulfanyl-4-(trimethoxymethyl)dodecane (CID 150283206) is 1-methylsulfanyl-4-(trimethoxymethyl)dodecane.
What is the SMILES notation for 1-methylsulfanyl-4-(trimethoxymethyl)dodecane?
The canonical SMILES for 1-methylsulfanyl-4-(trimethoxymethyl)dodecane is CCCCCCCCC(CCCSC)C(OC)(OC)OC.
What is the InChIKey of 1-methylsulfanyl-4-(trimethoxymethyl)dodecane?
The InChIKey is GGAKYOQSBSIPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O3S/c1-6-7-8-9-10-11-13-16(14-12-15-21-5)17(18-2,19-3)20-4/h16H,6-15H2,1-5H3.
What are the key properties of 1-methylsulfanyl-4-(trimethoxymethyl)dodecane?
1-methylsulfanyl-4-(trimethoxymethyl)dodecane has a molecular weight of 320.54 g/mol, XLogP of 5.09, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-4-(trimethoxymethyl)dodecane is sourced from PubChem (CID 150283206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).