(3S,4S,5R)-2-butylsulfanyl-5-methoxyoxolane-3,4-diol

C9H18O4S — CID 86574823

IUPAC(3S,4S,5R)-2-butylsulfanyl-5-methoxyoxolane-3,4-diol
SMILESCCCCSC1O[C@@H](OC)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H18O4S/c1-3-4-5-14-9-7(11)6(10)8(12-2)13-9/h6-11H,3-5H2,1-2H3/t6-,7-,8+,9?/m0/s1
InChIKeyGIYOQOACWQRDIR-VTBDLZGYSA-N
MW222.31 g/mol
LogP0.57
Rot. Bonds5

About (3S,4S,5R)-2-butylsulfanyl-5-methoxyoxolane-3,4-diol

(3S,4S,5R)-2-butylsulfanyl-5-methoxyoxolane-3,4-diol (PubChem CID 86574823) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is (3S,4S,5R)-2-butylsulfanyl-5-methoxyoxolane-3,4-diol.

Molecular Properties

Compound Name(3S,4S,5R)-2-butylsulfanyl-5-methoxyoxolane-3,4-diol
PubChem CID86574823
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name(3S,4S,5R)-2-butylsulfanyl-5-methoxyoxolane-3,4-diol
SMILESCCCCSC1O[C@@H](OC)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H18O4S/c1-3-4-5-14-9-7(11)6(10)8(12-2)13-9/h6-11H,3-5H2,1-2H3/t6-,7-,8+,9?/m0/s1
InChIKeyGIYOQOACWQRDIR-VTBDLZGYSA-N
XLogP0.57
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-Methylthioribose
CID 439904
5-methylthio-D-ribose
CID 10313378
5-S-methyl-5-thio-alpha-D-ribofuranose
CID 5289397
(2S,3S,4S,5S)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 24768571
(2R,3S,4S,5S)-2-methoxy-5-(octylsulfanylmethyl)oxolane-3,4-diol
CID 25022417
(2S,3S,4S,5S)-2-methoxy-5-(octylsulfanylmethyl)oxolane-3,4-diol
CID 25022418
(2S,3S,4S,5R)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576720
GlyTouCan:G94421YA
CID 494
(2S,3S,4S,5S)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576718
(2S,3S,4S,5R)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576719
GlyTouCan:G71227UL
CID 46875298
(1S,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethane-1,2-diol
CID 101684964

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-2-butylsulfanyl-5-methoxyoxolane-3,4-diol?
The IUPAC name of (3S,4S,5R)-2-butylsulfanyl-5-methoxyoxolane-3,4-diol (CID 86574823) is (3S,4S,5R)-2-butylsulfanyl-5-methoxyoxolane-3,4-diol.
What is the SMILES notation for (3S,4S,5R)-2-butylsulfanyl-5-methoxyoxolane-3,4-diol?
The canonical SMILES for (3S,4S,5R)-2-butylsulfanyl-5-methoxyoxolane-3,4-diol is CCCCSC1O[C@@H](OC)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4S,5R)-2-butylsulfanyl-5-methoxyoxolane-3,4-diol?
The InChIKey is GIYOQOACWQRDIR-VTBDLZGYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-3-4-5-14-9-7(11)6(10)8(12-2)13-9/h6-11H,3-5H2,1-2H3/t6-,7-,8+,9?/m0/s1.
What are the key properties of (3S,4S,5R)-2-butylsulfanyl-5-methoxyoxolane-3,4-diol?
(3S,4S,5R)-2-butylsulfanyl-5-methoxyoxolane-3,4-diol has a molecular weight of 222.31 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-2-butylsulfanyl-5-methoxyoxolane-3,4-diol is sourced from PubChem (CID 86574823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).