(3S,5S)-2-ethyl-3,4,5-trimethyl-6-propan-2-ylsulfanyloxane

C13H26OS — CID 122599323

IUPAC(3S,5S)-2-ethyl-3,4,5-trimethyl-6-propan-2-ylsulfanyloxane
SMILESCCC1OC(SC(C)C)[C@@H](C)C(C)[C@@H]1C
InChIInChI=1S/C13H26OS/c1-7-12-10(5)9(4)11(6)13(14-12)15-8(2)3/h8-13H,7H2,1-6H3/t9?,10-,11-,12?,13?/m0/s1
InChIKeyGNRNEOPLBHBEQM-LNVMCSJMSA-N
MW230.42 g/mol
LogP4.17
Rot. Bonds3

About (3S,5S)-2-ethyl-3,4,5-trimethyl-6-propan-2-ylsulfanyloxane

(3S,5S)-2-ethyl-3,4,5-trimethyl-6-propan-2-ylsulfanyloxane (PubChem CID 122599323) has the molecular formula C13H26OS and a molecular weight of 230.42 g/mol. Its IUPAC name is (3S,5S)-2-ethyl-3,4,5-trimethyl-6-propan-2-ylsulfanyloxane.

Molecular Properties

Compound Name(3S,5S)-2-ethyl-3,4,5-trimethyl-6-propan-2-ylsulfanyloxane
PubChem CID122599323
Molecular FormulaC13H26OS
Molecular Weight230.42 g/mol
Exact Mass230.17
IUPAC Name(3S,5S)-2-ethyl-3,4,5-trimethyl-6-propan-2-ylsulfanyloxane
SMILESCCC1OC(SC(C)C)[C@@H](C)C(C)[C@@H]1C
InChIInChI=1S/C13H26OS/c1-7-12-10(5)9(4)11(6)13(14-12)15-8(2)3/h8-13H,7H2,1-6H3/t9?,10-,11-,12?,13?/m0/s1
InChIKeyGNRNEOPLBHBEQM-LNVMCSJMSA-N
XLogP4.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-2-ethyl-3,4,5-trimethyl-6-propan-2-ylsulfanyloxane?
The IUPAC name of (3S,5S)-2-ethyl-3,4,5-trimethyl-6-propan-2-ylsulfanyloxane (CID 122599323) is (3S,5S)-2-ethyl-3,4,5-trimethyl-6-propan-2-ylsulfanyloxane.
What is the SMILES notation for (3S,5S)-2-ethyl-3,4,5-trimethyl-6-propan-2-ylsulfanyloxane?
The canonical SMILES for (3S,5S)-2-ethyl-3,4,5-trimethyl-6-propan-2-ylsulfanyloxane is CCC1OC(SC(C)C)[C@@H](C)C(C)[C@@H]1C.
What is the InChIKey of (3S,5S)-2-ethyl-3,4,5-trimethyl-6-propan-2-ylsulfanyloxane?
The InChIKey is GNRNEOPLBHBEQM-LNVMCSJMSA-N. The full InChI is InChI=1S/C13H26OS/c1-7-12-10(5)9(4)11(6)13(14-12)15-8(2)3/h8-13H,7H2,1-6H3/t9?,10-,11-,12?,13?/m0/s1.
What are the key properties of (3S,5S)-2-ethyl-3,4,5-trimethyl-6-propan-2-ylsulfanyloxane?
(3S,5S)-2-ethyl-3,4,5-trimethyl-6-propan-2-ylsulfanyloxane has a molecular weight of 230.42 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-2-ethyl-3,4,5-trimethyl-6-propan-2-ylsulfanyloxane is sourced from PubChem (CID 122599323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).