(2S,3R,4R,5R,6S)-5-butoxy-2-methyl-6-phenylsulfanyloxane-3,4-diol

C16H24O4S — CID 70962762

IUPAC(2S,3R,4R,5R,6S)-5-butoxy-2-methyl-6-phenylsulfanyloxane-3,4-diol
SMILESCCCCO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1Sc1ccccc1
InChIInChI=1S/C16H24O4S/c1-3-4-10-19-15-14(18)13(17)11(2)20-16(15)21-12-8-6-5-7-9-12/h5-9,11,13-18H,3-4,10H2,1-2H3/t11-,13-,14+,15+,16-/m0/s1
InChIKeyPGWVCAVPSSKGBZ-GZFHQYITSA-N
MW312.43 g/mol
LogP2.43
Rot. Bonds6

About (2S,3R,4R,5R,6S)-5-butoxy-2-methyl-6-phenylsulfanyloxane-3,4-diol

(2S,3R,4R,5R,6S)-5-butoxy-2-methyl-6-phenylsulfanyloxane-3,4-diol (PubChem CID 70962762) has the molecular formula C16H24O4S and a molecular weight of 312.43 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-5-butoxy-2-methyl-6-phenylsulfanyloxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6S)-5-butoxy-2-methyl-6-phenylsulfanyloxane-3,4-diol
PubChem CID70962762
Molecular FormulaC16H24O4S
Molecular Weight312.43 g/mol
Exact Mass312.14
IUPAC Name(2S,3R,4R,5R,6S)-5-butoxy-2-methyl-6-phenylsulfanyloxane-3,4-diol
SMILESCCCCO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1Sc1ccccc1
InChIInChI=1S/C16H24O4S/c1-3-4-10-19-15-14(18)13(17)11(2)20-16(15)21-12-8-6-5-7-9-12/h5-9,11,13-18H,3-4,10H2,1-2H3/t11-,13-,14+,15+,16-/m0/s1
InChIKeyPGWVCAVPSSKGBZ-GZFHQYITSA-N
XLogP2.43
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 52.43
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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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6S)-5-butoxy-2-methyl-6-phenylsulfanyloxane-3,4-diol?
The IUPAC name of (2S,3R,4R,5R,6S)-5-butoxy-2-methyl-6-phenylsulfanyloxane-3,4-diol (CID 70962762) is (2S,3R,4R,5R,6S)-5-butoxy-2-methyl-6-phenylsulfanyloxane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5R,6S)-5-butoxy-2-methyl-6-phenylsulfanyloxane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5R,6S)-5-butoxy-2-methyl-6-phenylsulfanyloxane-3,4-diol is CCCCO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1Sc1ccccc1.
What is the InChIKey of (2S,3R,4R,5R,6S)-5-butoxy-2-methyl-6-phenylsulfanyloxane-3,4-diol?
The InChIKey is PGWVCAVPSSKGBZ-GZFHQYITSA-N. The full InChI is InChI=1S/C16H24O4S/c1-3-4-10-19-15-14(18)13(17)11(2)20-16(15)21-12-8-6-5-7-9-12/h5-9,11,13-18H,3-4,10H2,1-2H3/t11-,13-,14+,15+,16-/m0/s1.
What are the key properties of (2S,3R,4R,5R,6S)-5-butoxy-2-methyl-6-phenylsulfanyloxane-3,4-diol?
(2S,3R,4R,5R,6S)-5-butoxy-2-methyl-6-phenylsulfanyloxane-3,4-diol has a molecular weight of 312.43 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6S)-5-butoxy-2-methyl-6-phenylsulfanyloxane-3,4-diol is sourced from PubChem (CID 70962762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).