2-methyl-5-[2-[5-[2-(5-methylthian-2-yl)ethyl]-1,3-dithian-2-yl]ethyl]-1,3-oxathiane

C19H34OS4 — CID 135227107

IUPAC2-methyl-5-[2-[5-[2-(5-methylthian-2-yl)ethyl]-1,3-dithian-2-yl]ethyl]-1,3-oxathiane
SMILESCC1CCC(CCC2CSC(CCC3COC(C)SC3)SC2)SC1
InChIInChI=1S/C19H34OS4/c1-14-3-6-18(22-10-14)7-4-17-12-23-19(24-13-17)8-5-16-9-20-15(2)21-11-16/h14-19H,3-13H2,1-2H3
InChIKeyZFYJCENVNVQJIV-UHFFFAOYSA-N
MW406.75 g/mol
LogP6.23
Rot. Bonds6

About 2-methyl-5-[2-[5-[2-(5-methylthian-2-yl)ethyl]-1,3-dithian-2-yl]ethyl]-1,3-oxathiane

2-methyl-5-[2-[5-[2-(5-methylthian-2-yl)ethyl]-1,3-dithian-2-yl]ethyl]-1,3-oxathiane (PubChem CID 135227107) has the molecular formula C19H34OS4 and a molecular weight of 406.75 g/mol. Its IUPAC name is 2-methyl-5-[2-[5-[2-(5-methylthian-2-yl)ethyl]-1,3-dithian-2-yl]ethyl]-1,3-oxathiane.

Molecular Properties

Compound Name2-methyl-5-[2-[5-[2-(5-methylthian-2-yl)ethyl]-1,3-dithian-2-yl]ethyl]-1,3-oxathiane
PubChem CID135227107
Molecular FormulaC19H34OS4
Molecular Weight406.75 g/mol
Exact Mass406.15
IUPAC Name2-methyl-5-[2-[5-[2-(5-methylthian-2-yl)ethyl]-1,3-dithian-2-yl]ethyl]-1,3-oxathiane
SMILESCC1CCC(CCC2CSC(CCC3COC(C)SC3)SC2)SC1
InChIInChI=1S/C19H34OS4/c1-14-3-6-18(22-10-14)7-4-17-12-23-19(24-13-17)8-5-16-9-20-15(2)21-11-16/h14-19H,3-13H2,1-2H3
InChIKeyZFYJCENVNVQJIV-UHFFFAOYSA-N
XLogP6.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.75
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-methyl-5-[2-[5-[2-(5-methylthian-2-yl)ethyl]-1,3-dithian-2-yl]ethyl]-1,3-oxathiane with MolForge

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Related Compounds

2-[2-(4-methylcyclohexyl)ethyl]oxirane
CID 58971302
(2S,5S)-2,5-dimethylthiane
CID 71394536
(2R,5R)-2-methyl-5-propan-2-yl-1,3-oxathiane
CID 92860765
(2R,4R)-2-methyl-4-propyl-1,3-oxathiolane
CID 175373121
CID 20632302
CID 20632302
5-methyl-2-[2-(5-methyloxan-2-yl)ethyl]oxane
CID 123400245
2,5-dibutyl-1,4-oxathiane
CID 19349494
5-[2-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-1,3-dioxane
CID 24977691
2-[[5-(4-methylcyclohex-3-en-1-yl)oxan-2-yl]methyl]-5-[2-(4-methylcyclohexyl)ethyl]oxane
CID 163972403
2-propyl-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 22910604
5-[(5-methyloxan-2-yl)methyl]-1,3-dioxane
CID 167037210
2,2-difluoro-5-[2-(4-propylcyclohexyl)ethyl]-1,3-dioxane
CID 59875976

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-[5-[2-(5-methylthian-2-yl)ethyl]-1,3-dithian-2-yl]ethyl]-1,3-oxathiane?
The IUPAC name of 2-methyl-5-[2-[5-[2-(5-methylthian-2-yl)ethyl]-1,3-dithian-2-yl]ethyl]-1,3-oxathiane (CID 135227107) is 2-methyl-5-[2-[5-[2-(5-methylthian-2-yl)ethyl]-1,3-dithian-2-yl]ethyl]-1,3-oxathiane.
What is the SMILES notation for 2-methyl-5-[2-[5-[2-(5-methylthian-2-yl)ethyl]-1,3-dithian-2-yl]ethyl]-1,3-oxathiane?
The canonical SMILES for 2-methyl-5-[2-[5-[2-(5-methylthian-2-yl)ethyl]-1,3-dithian-2-yl]ethyl]-1,3-oxathiane is CC1CCC(CCC2CSC(CCC3COC(C)SC3)SC2)SC1.
What is the InChIKey of 2-methyl-5-[2-[5-[2-(5-methylthian-2-yl)ethyl]-1,3-dithian-2-yl]ethyl]-1,3-oxathiane?
The InChIKey is ZFYJCENVNVQJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34OS4/c1-14-3-6-18(22-10-14)7-4-17-12-23-19(24-13-17)8-5-16-9-20-15(2)21-11-16/h14-19H,3-13H2,1-2H3.
What are the key properties of 2-methyl-5-[2-[5-[2-(5-methylthian-2-yl)ethyl]-1,3-dithian-2-yl]ethyl]-1,3-oxathiane?
2-methyl-5-[2-[5-[2-(5-methylthian-2-yl)ethyl]-1,3-dithian-2-yl]ethyl]-1,3-oxathiane has a molecular weight of 406.75 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-[5-[2-(5-methylthian-2-yl)ethyl]-1,3-dithian-2-yl]ethyl]-1,3-oxathiane is sourced from PubChem (CID 135227107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).