(2S)-2-(hydroxymethyl)-6-[2-[(4-sulfanylphenyl)methyl]thiophen-3-yl]oxyoxan-4-ol

C17H20O4S2 — CID 167231249

IUPAC(2S)-2-(hydroxymethyl)-6-[2-[(4-sulfanylphenyl)methyl]thiophen-3-yl]oxyoxan-4-ol
SMILESOC[C@@H]1CC(O)CC(Oc2ccsc2Cc2ccc(S)cc2)O1
InChIInChI=1S/C17H20O4S2/c18-10-13-8-12(19)9-17(20-13)21-15-5-6-23-16(15)7-11-1-3-14(22)4-2-11/h1-6,12-13,17-19,22H,7-10H2/t12?,13-,17?/m0/s1
InChIKeyJAFUKSRVWHRWIL-JZLYGMAVSA-N
MW352.48 g/mol
LogP2.86
Rot. Bonds5

About (2S)-2-(hydroxymethyl)-6-[2-[(4-sulfanylphenyl)methyl]thiophen-3-yl]oxyoxan-4-ol

(2S)-2-(hydroxymethyl)-6-[2-[(4-sulfanylphenyl)methyl]thiophen-3-yl]oxyoxan-4-ol (PubChem CID 167231249) has the molecular formula C17H20O4S2 and a molecular weight of 352.48 g/mol. Its IUPAC name is (2S)-2-(hydroxymethyl)-6-[2-[(4-sulfanylphenyl)methyl]thiophen-3-yl]oxyoxan-4-ol.

Molecular Properties

Compound Name(2S)-2-(hydroxymethyl)-6-[2-[(4-sulfanylphenyl)methyl]thiophen-3-yl]oxyoxan-4-ol
PubChem CID167231249
Molecular FormulaC17H20O4S2
Molecular Weight352.48 g/mol
Exact Mass352.08
IUPAC Name(2S)-2-(hydroxymethyl)-6-[2-[(4-sulfanylphenyl)methyl]thiophen-3-yl]oxyoxan-4-ol
SMILESOC[C@@H]1CC(O)CC(Oc2ccsc2Cc2ccc(S)cc2)O1
InChIInChI=1S/C17H20O4S2/c18-10-13-8-12(19)9-17(20-13)21-15-5-6-23-16(15)7-11-1-3-14(22)4-2-11/h1-6,12-13,17-19,22H,7-10H2/t12?,13-,17?/m0/s1
InChIKeyJAFUKSRVWHRWIL-JZLYGMAVSA-N
XLogP2.86
TPSA58.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(4-ethynylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol
CID 143070264
(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]oxyoxane-3,5-diol
CID 147328547
2-(hydroxymethyl)-6-sulfanyloxyoxan-4-ol
CID 177228872
6-(hydroxymethyl)-5-methoxy-2-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]oxyoxane-3,4-diol
CID 71053335
2-[2-[(4-ethylphenyl)methyl]thiophen-3-yl]oxy-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 59533901
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]oxy-5-methyloxane-3,4-diol
CID 56843246
ethyl 2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 123138168
(2S)-2-amino-3-[4-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanal
CID 162737111
2-(hydroxymethyl)-6-methoxyoxan-4-ol
CID 14831299
2-(hydroxymethyl)-6-[3-[[(E)-3-(4-methoxyphenyl)prop-1-enyl]amino]phenoxy]oxan-4-ol
CID 142997343
2-amino-2-[4-[(4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide;methanol
CID 153389306
ethyl [6-[2-[(4-ethylphenyl)methyl]phenoxy]-4-hydroxyoxan-2-yl]methyl carbonate
CID 142133451

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hydroxymethyl)-6-[2-[(4-sulfanylphenyl)methyl]thiophen-3-yl]oxyoxan-4-ol?
The IUPAC name of (2S)-2-(hydroxymethyl)-6-[2-[(4-sulfanylphenyl)methyl]thiophen-3-yl]oxyoxan-4-ol (CID 167231249) is (2S)-2-(hydroxymethyl)-6-[2-[(4-sulfanylphenyl)methyl]thiophen-3-yl]oxyoxan-4-ol.
What is the SMILES notation for (2S)-2-(hydroxymethyl)-6-[2-[(4-sulfanylphenyl)methyl]thiophen-3-yl]oxyoxan-4-ol?
The canonical SMILES for (2S)-2-(hydroxymethyl)-6-[2-[(4-sulfanylphenyl)methyl]thiophen-3-yl]oxyoxan-4-ol is OC[C@@H]1CC(O)CC(Oc2ccsc2Cc2ccc(S)cc2)O1.
What is the InChIKey of (2S)-2-(hydroxymethyl)-6-[2-[(4-sulfanylphenyl)methyl]thiophen-3-yl]oxyoxan-4-ol?
The InChIKey is JAFUKSRVWHRWIL-JZLYGMAVSA-N. The full InChI is InChI=1S/C17H20O4S2/c18-10-13-8-12(19)9-17(20-13)21-15-5-6-23-16(15)7-11-1-3-14(22)4-2-11/h1-6,12-13,17-19,22H,7-10H2/t12?,13-,17?/m0/s1.
What are the key properties of (2S)-2-(hydroxymethyl)-6-[2-[(4-sulfanylphenyl)methyl]thiophen-3-yl]oxyoxan-4-ol?
(2S)-2-(hydroxymethyl)-6-[2-[(4-sulfanylphenyl)methyl]thiophen-3-yl]oxyoxan-4-ol has a molecular weight of 352.48 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hydroxymethyl)-6-[2-[(4-sulfanylphenyl)methyl]thiophen-3-yl]oxyoxan-4-ol is sourced from PubChem (CID 167231249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).