6-[1,1-bis(methylsulfanyl)propan-2-yl]-2-(2-hydroxyethyl)-5-methyloxan-3-ol

C13H26O3S2 — CID 163449592

IUPAC6-[1,1-bis(methylsulfanyl)propan-2-yl]-2-(2-hydroxyethyl)-5-methyloxan-3-ol
SMILESCSC(SC)C(C)C1OC(CCO)C(O)CC1C
InChIInChI=1S/C13H26O3S2/c1-8-7-10(15)11(5-6-14)16-12(8)9(2)13(17-3)18-4/h8-15H,5-7H2,1-4H3
InChIKeyBFMGOKUEKLOMIE-UHFFFAOYSA-N
MW294.48 g/mol
LogP2.21
Rot. Bonds6

About 6-[1,1-bis(methylsulfanyl)propan-2-yl]-2-(2-hydroxyethyl)-5-methyloxan-3-ol

6-[1,1-bis(methylsulfanyl)propan-2-yl]-2-(2-hydroxyethyl)-5-methyloxan-3-ol (PubChem CID 163449592) has the molecular formula C13H26O3S2 and a molecular weight of 294.48 g/mol. Its IUPAC name is 6-[1,1-bis(methylsulfanyl)propan-2-yl]-2-(2-hydroxyethyl)-5-methyloxan-3-ol.

Molecular Properties

Compound Name6-[1,1-bis(methylsulfanyl)propan-2-yl]-2-(2-hydroxyethyl)-5-methyloxan-3-ol
PubChem CID163449592
Molecular FormulaC13H26O3S2
Molecular Weight294.48 g/mol
Exact Mass294.13
IUPAC Name6-[1,1-bis(methylsulfanyl)propan-2-yl]-2-(2-hydroxyethyl)-5-methyloxan-3-ol
SMILESCSC(SC)C(C)C1OC(CCO)C(O)CC1C
InChIInChI=1S/C13H26O3S2/c1-8-7-10(15)11(5-6-14)16-12(8)9(2)13(17-3)18-4/h8-15H,5-7H2,1-4H3
InChIKeyBFMGOKUEKLOMIE-UHFFFAOYSA-N
XLogP2.21
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.48
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S,6S)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-2,3,4-triol
CID 11197176
(2S,3R,4S,5R)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2,4-triol
CID 134895183
(2R,4S,5S,6S,8R)-8-(1,3-dithian-2-yl)-1-iodo-4,6-dimethoxy-2-methylnonan-5-ol
CID 134990453
(3R,4R,6R)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-3,4-diol
CID 10934785
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-nonan-5-ylthiane-3,4,5-triol
CID 53839407
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yl-5-sulfanyloxane-3,4-diol
CID 54107645
(2S,3R,4S,5R)-2-(7-methyloctylsulfanyl)oxane-3,4,5-triol
CID 54110773
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-nonan-5-ylthiane-3,4,5-triol
CID 57323128
(3R,4R,6S)-2-(hydroxymethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol
CID 57747712
(2S,4S,5R)-6-ethyl-4,5-dimethyl-2-propan-2-ylsulfanyloxan-3-ol
CID 58173947
(2S,4R,5R)-2-propan-2-yl-6-(sulfanylmethyl)oxane-3,4,5-triol
CID 58281232
(2R,3S,4S,5R)-2-ethyl-4,5-dimethyl-6-methylsulfanyloxan-3-ol
CID 58723190

Frequently Asked Questions

What is the IUPAC name of 6-[1,1-bis(methylsulfanyl)propan-2-yl]-2-(2-hydroxyethyl)-5-methyloxan-3-ol?
The IUPAC name of 6-[1,1-bis(methylsulfanyl)propan-2-yl]-2-(2-hydroxyethyl)-5-methyloxan-3-ol (CID 163449592) is 6-[1,1-bis(methylsulfanyl)propan-2-yl]-2-(2-hydroxyethyl)-5-methyloxan-3-ol.
What is the SMILES notation for 6-[1,1-bis(methylsulfanyl)propan-2-yl]-2-(2-hydroxyethyl)-5-methyloxan-3-ol?
The canonical SMILES for 6-[1,1-bis(methylsulfanyl)propan-2-yl]-2-(2-hydroxyethyl)-5-methyloxan-3-ol is CSC(SC)C(C)C1OC(CCO)C(O)CC1C.
What is the InChIKey of 6-[1,1-bis(methylsulfanyl)propan-2-yl]-2-(2-hydroxyethyl)-5-methyloxan-3-ol?
The InChIKey is BFMGOKUEKLOMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3S2/c1-8-7-10(15)11(5-6-14)16-12(8)9(2)13(17-3)18-4/h8-15H,5-7H2,1-4H3.
What are the key properties of 6-[1,1-bis(methylsulfanyl)propan-2-yl]-2-(2-hydroxyethyl)-5-methyloxan-3-ol?
6-[1,1-bis(methylsulfanyl)propan-2-yl]-2-(2-hydroxyethyl)-5-methyloxan-3-ol has a molecular weight of 294.48 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1,1-bis(methylsulfanyl)propan-2-yl]-2-(2-hydroxyethyl)-5-methyloxan-3-ol is sourced from PubChem (CID 163449592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).