2-methyl-2-(2-methyl-4-propyl-1,3-oxathian-2-yl)-4-propyl-1,3-oxathiane

C16H30O2S2 — CID 90913390

IUPAC2-methyl-2-(2-methyl-4-propyl-1,3-oxathian-2-yl)-4-propyl-1,3-oxathiane
SMILESCCCC1CCOC(C)(C2(C)OCCC(CCC)S2)S1
InChIInChI=1S/C16H30O2S2/c1-5-7-13-9-11-17-15(3,19-13)16(4)18-12-10-14(20-16)8-6-2/h13-14H,5-12H2,1-4H3
InChIKeyDQUIMCJZGAHTJR-UHFFFAOYSA-N
MW318.55 g/mol
LogP5.06
Rot. Bonds5

About 2-methyl-2-(2-methyl-4-propyl-1,3-oxathian-2-yl)-4-propyl-1,3-oxathiane

2-methyl-2-(2-methyl-4-propyl-1,3-oxathian-2-yl)-4-propyl-1,3-oxathiane (PubChem CID 90913390) has the molecular formula C16H30O2S2 and a molecular weight of 318.55 g/mol. Its IUPAC name is 2-methyl-2-(2-methyl-4-propyl-1,3-oxathian-2-yl)-4-propyl-1,3-oxathiane.

Molecular Properties

Compound Name2-methyl-2-(2-methyl-4-propyl-1,3-oxathian-2-yl)-4-propyl-1,3-oxathiane
PubChem CID90913390
Molecular FormulaC16H30O2S2
Molecular Weight318.55 g/mol
Exact Mass318.17
IUPAC Name2-methyl-2-(2-methyl-4-propyl-1,3-oxathian-2-yl)-4-propyl-1,3-oxathiane
SMILESCCCC1CCOC(C)(C2(C)OCCC(CCC)S2)S1
InChIInChI=1S/C16H30O2S2/c1-5-7-13-9-11-17-15(3,19-13)16(4)18-12-10-14(20-16)8-6-2/h13-14H,5-12H2,1-4H3
InChIKeyDQUIMCJZGAHTJR-UHFFFAOYSA-N
XLogP5.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-2-pentyl-4-propyl-1,3-oxathiane
CID 76968751
3,3-difluoro-4-propyloxane
CID 168887146
2,2-difluoro-5-[2-(4-propylcyclohexyl)ethyl]-1,3-dioxane
CID 59875976
2-[(E)-pent-1-enyl]-4-propyl-1,3-oxathiane
CID 20514306
8a-[2-(2,3-dipropylcyclopropyl)ethyl]-3,5,6,8-tetrahydro-2H-[1,3]oxazolo[2,3-c][1,4]oxazine
CID 135182095
3-propyldioxetane
CID 20778371
1,1-dimethyl-3-propylcyclobutane
CID 19073360
3-chloro-2-ethyl-2-methyloxolane
CID 13494584
(4R)-2,2-dimethyl-4-propyl-1,3-dioxolane
CID 59344944
2-propyl-4,7-dioxaspiro[2.4]heptane
CID 134922933
ethane;propane;propylcyclopropane
CID 145406182
2,2-dimethyl-1,3-dioxolane;ethane;propane
CID 143842052

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-methyl-4-propyl-1,3-oxathian-2-yl)-4-propyl-1,3-oxathiane?
The IUPAC name of 2-methyl-2-(2-methyl-4-propyl-1,3-oxathian-2-yl)-4-propyl-1,3-oxathiane (CID 90913390) is 2-methyl-2-(2-methyl-4-propyl-1,3-oxathian-2-yl)-4-propyl-1,3-oxathiane.
What is the SMILES notation for 2-methyl-2-(2-methyl-4-propyl-1,3-oxathian-2-yl)-4-propyl-1,3-oxathiane?
The canonical SMILES for 2-methyl-2-(2-methyl-4-propyl-1,3-oxathian-2-yl)-4-propyl-1,3-oxathiane is CCCC1CCOC(C)(C2(C)OCCC(CCC)S2)S1.
What is the InChIKey of 2-methyl-2-(2-methyl-4-propyl-1,3-oxathian-2-yl)-4-propyl-1,3-oxathiane?
The InChIKey is DQUIMCJZGAHTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2S2/c1-5-7-13-9-11-17-15(3,19-13)16(4)18-12-10-14(20-16)8-6-2/h13-14H,5-12H2,1-4H3.
What are the key properties of 2-methyl-2-(2-methyl-4-propyl-1,3-oxathian-2-yl)-4-propyl-1,3-oxathiane?
2-methyl-2-(2-methyl-4-propyl-1,3-oxathian-2-yl)-4-propyl-1,3-oxathiane has a molecular weight of 318.55 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-methyl-4-propyl-1,3-oxathian-2-yl)-4-propyl-1,3-oxathiane is sourced from PubChem (CID 90913390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).