(3R,4S,6S)-7-methyl-1-propan-2-ylsulfanyloctane-3,4,5,6-tetrol

C12H26O4S — CID 89370054

IUPAC(3R,4S,6S)-7-methyl-1-propan-2-ylsulfanyloctane-3,4,5,6-tetrol
SMILESCC(C)SCC[C@@H](O)[C@H](O)C(O)[C@@H](O)C(C)C
InChIInChI=1S/C12H26O4S/c1-7(2)10(14)12(16)11(15)9(13)5-6-17-8(3)4/h7-16H,5-6H2,1-4H3/t9-,10+,11+,12?/m1/s1
InChIKeyXXEWGZDLABYRAT-FEZOTEKNSA-N
MW266.40 g/mol
LogP0.62
Rot. Bonds8

About (3R,4S,6S)-7-methyl-1-propan-2-ylsulfanyloctane-3,4,5,6-tetrol

(3R,4S,6S)-7-methyl-1-propan-2-ylsulfanyloctane-3,4,5,6-tetrol (PubChem CID 89370054) has the molecular formula C12H26O4S and a molecular weight of 266.40 g/mol. Its IUPAC name is (3R,4S,6S)-7-methyl-1-propan-2-ylsulfanyloctane-3,4,5,6-tetrol.

Molecular Properties

Compound Name(3R,4S,6S)-7-methyl-1-propan-2-ylsulfanyloctane-3,4,5,6-tetrol
PubChem CID89370054
Molecular FormulaC12H26O4S
Molecular Weight266.40 g/mol
Exact Mass266.16
IUPAC Name(3R,4S,6S)-7-methyl-1-propan-2-ylsulfanyloctane-3,4,5,6-tetrol
SMILESCC(C)SCC[C@@H](O)[C@H](O)C(O)[C@@H](O)C(C)C
InChIInChI=1S/C12H26O4S/c1-7(2)10(14)12(16)11(15)9(13)5-6-17-8(3)4/h7-16H,5-6H2,1-4H3/t9-,10+,11+,12?/m1/s1
InChIKeyXXEWGZDLABYRAT-FEZOTEKNSA-N
XLogP0.62
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6S)-7-methyl-1-propan-2-ylsulfanyloctane-3,4,5,6-tetrol?
The IUPAC name of (3R,4S,6S)-7-methyl-1-propan-2-ylsulfanyloctane-3,4,5,6-tetrol (CID 89370054) is (3R,4S,6S)-7-methyl-1-propan-2-ylsulfanyloctane-3,4,5,6-tetrol.
What is the SMILES notation for (3R,4S,6S)-7-methyl-1-propan-2-ylsulfanyloctane-3,4,5,6-tetrol?
The canonical SMILES for (3R,4S,6S)-7-methyl-1-propan-2-ylsulfanyloctane-3,4,5,6-tetrol is CC(C)SCC[C@@H](O)[C@H](O)C(O)[C@@H](O)C(C)C.
What is the InChIKey of (3R,4S,6S)-7-methyl-1-propan-2-ylsulfanyloctane-3,4,5,6-tetrol?
The InChIKey is XXEWGZDLABYRAT-FEZOTEKNSA-N. The full InChI is InChI=1S/C12H26O4S/c1-7(2)10(14)12(16)11(15)9(13)5-6-17-8(3)4/h7-16H,5-6H2,1-4H3/t9-,10+,11+,12?/m1/s1.
What are the key properties of (3R,4S,6S)-7-methyl-1-propan-2-ylsulfanyloctane-3,4,5,6-tetrol?
(3R,4S,6S)-7-methyl-1-propan-2-ylsulfanyloctane-3,4,5,6-tetrol has a molecular weight of 266.40 g/mol, XLogP of 0.62, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6S)-7-methyl-1-propan-2-ylsulfanyloctane-3,4,5,6-tetrol is sourced from PubChem (CID 89370054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).