(2S)-3-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane

C21H30Cl2O5S2 — CID 160979184

IUPAC(2S)-3-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
SMILESCC(C)(c1ccc(OC[C@@H](O)CO)cc1)c1ccc(OC[C@H](O)CCl)c(Cl)c1.S.S
InChIInChI=1S/C21H26Cl2O5.2H2S/c1-21(2,14-3-6-18(7-4-14)27-13-17(26)11-24)15-5-8-20(19(23)9-15)28-12-16(25)10-22;;/h3-9,16-17,24-26H,10-13H2,1-2H3;2*1H2/t16-,17+;;/m1../s1
InChIKeySZHBQHPFVPPJEK-LWPKXAGOSA-N
MW497.51 g/mol
LogP3.60
Rot. Bonds10

About (2S)-3-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane

(2S)-3-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane (PubChem CID 160979184) has the molecular formula C21H30Cl2O5S2 and a molecular weight of 497.51 g/mol. Its IUPAC name is (2S)-3-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane.

Molecular Properties

Compound Name(2S)-3-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
PubChem CID160979184
Molecular FormulaC21H30Cl2O5S2
Molecular Weight497.51 g/mol
Exact Mass496.09
IUPAC Name(2S)-3-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
SMILESCC(C)(c1ccc(OC[C@@H](O)CO)cc1)c1ccc(OC[C@H](O)CCl)c(Cl)c1.S.S
InChIInChI=1S/C21H26Cl2O5.2H2S/c1-21(2,14-3-6-18(7-4-14)27-13-17(26)11-24)15-5-8-20(19(23)9-15)28-12-16(25)10-22;;/h3-9,16-17,24-26H,10-13H2,1-2H3;2*1H2/t16-,17+;;/m1../s1
InChIKeySZHBQHPFVPPJEK-LWPKXAGOSA-N
XLogP3.60
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1,2-diol;sulfane
CID 158118472
(2S)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 118052693
3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
CID 158124726
3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;hydrate;hydrochloride
CID 146158255
(2S)-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1,2-diol
CID 118052736
(2R)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 135376012
(Z)-2-amino-3-[amino-[(2R)-3-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol
CID 167040376
(2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-methyltriazol-1-yl]propan-2-ol
CID 145119451
(Z)-3-amino-2-[amino-[3-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol
CID 145119729
(2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol
CID 122418066
1-chloro-3-[2-chloro-4-[2-[3-chloro-4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 170373534
(2S)-1-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol
CID 122418104

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane?
The IUPAC name of (2S)-3-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane (CID 160979184) is (2S)-3-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane.
What is the SMILES notation for (2S)-3-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane?
The canonical SMILES for (2S)-3-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane is CC(C)(c1ccc(OC[C@@H](O)CO)cc1)c1ccc(OC[C@H](O)CCl)c(Cl)c1.S.S.
What is the InChIKey of (2S)-3-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane?
The InChIKey is SZHBQHPFVPPJEK-LWPKXAGOSA-N. The full InChI is InChI=1S/C21H26Cl2O5.2H2S/c1-21(2,14-3-6-18(7-4-14)27-13-17(26)11-24)15-5-8-20(19(23)9-15)28-12-16(25)10-22;;/h3-9,16-17,24-26H,10-13H2,1-2H3;2*1H2/t16-,17+;;/m1../s1.
What are the key properties of (2S)-3-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane?
(2S)-3-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane has a molecular weight of 497.51 g/mol, XLogP of 3.60, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane is sourced from PubChem (CID 160979184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).