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

C21H29ClO5S — CID 158124726

IUPAC3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
SMILESCC(C)(c1ccc(OCC(O)CO)cc1)c1ccc(OC[C@H](O)CCl)cc1.S
InChIInChI=1S/C21H27ClO5.H2S/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23;/h3-10,17-18,23-25H,11-14H2,1-2H3;1H2/t17-,18?;/m1./s1
InChIKeyFSAIBWSJJHTLEK-XRVQSCEISA-N
MW428.98 g/mol
LogP2.84
Rot. Bonds10

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

3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane (PubChem CID 158124726) has the molecular formula C21H29ClO5S and a molecular weight of 428.98 g/mol. Its IUPAC name is 3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane.

Molecular Properties

Compound Name3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
PubChem CID158124726
Molecular FormulaC21H29ClO5S
Molecular Weight428.98 g/mol
Exact Mass428.14
IUPAC Name3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
SMILESCC(C)(c1ccc(OCC(O)CO)cc1)c1ccc(OC[C@H](O)CCl)cc1.S
InChIInChI=1S/C21H27ClO5.H2S/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23;/h3-10,17-18,23-25H,11-14H2,1-2H3;1H2/t17-,18?;/m1./s1
InChIKeyFSAIBWSJJHTLEK-XRVQSCEISA-N
XLogP2.84
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.98
LogP ≤ 52.84
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

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-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1,2-diol;sulfane
CID 158118472
(2R)-3-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 89411073
(2S)-3-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
CID 160979184
(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-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 59087331
(2S)-1-chloro-3-[4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;sulfane
CID 161389101
(2R)-1-chloro-3-[4-[2-[4-[(2S)-2,3-difluoropropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 89406803
3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2,2-difluoropropan-1-ol
CID 89406986
actinium;3-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 59110852
1-chloro-3-[4-[2-[4-(3,3-difluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 71529487
(2S)-1-chloro-3-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 89407231

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane?
The IUPAC name of 3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane (CID 158124726) is 3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane.
What is the SMILES notation for 3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane?
The canonical SMILES for 3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane is CC(C)(c1ccc(OCC(O)CO)cc1)c1ccc(OC[C@H](O)CCl)cc1.S.
What is the InChIKey of 3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane?
The InChIKey is FSAIBWSJJHTLEK-XRVQSCEISA-N. The full InChI is InChI=1S/C21H27ClO5.H2S/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23;/h3-10,17-18,23-25H,11-14H2,1-2H3;1H2/t17-,18?;/m1./s1.
What are the key properties of 3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane?
3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane has a molecular weight of 428.98 g/mol, XLogP of 2.84, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane is sourced from PubChem (CID 158124726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).