(2S)-1-chloro-3-[4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;sulfane

C21H25ClO3S — CID 161389101

IUPAC(2S)-1-chloro-3-[4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;sulfane
SMILESC#CCOc1ccc(C(C)(C)c2ccc(OC[C@H](O)CCl)cc2)cc1.S
InChIInChI=1S/C21H23ClO3.H2S/c1-4-13-24-19-9-5-16(6-10-19)21(2,3)17-7-11-20(12-8-17)25-15-18(23)14-22;/h1,5-12,18,23H,13-15H2,2-3H3;1H2/t18-;/m1./s1
InChIKeyVSSYWLWQZLCFKY-GMUIIQOCSA-N
MW392.95 g/mol
LogP4.12
Rot. Bonds8

About (2S)-1-chloro-3-[4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;sulfane

(2S)-1-chloro-3-[4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;sulfane (PubChem CID 161389101) has the molecular formula C21H25ClO3S and a molecular weight of 392.95 g/mol. Its IUPAC name is (2S)-1-chloro-3-[4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;sulfane.

Molecular Properties

Compound Name(2S)-1-chloro-3-[4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;sulfane
PubChem CID161389101
Molecular FormulaC21H25ClO3S
Molecular Weight392.95 g/mol
Exact Mass392.12
IUPAC Name(2S)-1-chloro-3-[4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;sulfane
SMILESC#CCOc1ccc(C(C)(C)c2ccc(OC[C@H](O)CCl)cc2)cc1.S
InChIInChI=1S/C21H23ClO3.H2S/c1-4-13-24-19-9-5-16(6-10-19)21(2,3)17-7-11-20(12-8-17)25-15-18(23)14-22;/h1,5-12,18,23H,13-15H2,2-3H3;1H2/t18-;/m1./s1
InChIKeyVSSYWLWQZLCFKY-GMUIIQOCSA-N
XLogP4.12
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.95
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 66562891
1-chloro-3-[4-[2-[4-(2-methoxy-3-prop-2-ynoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 123951760
3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
CID 158124726
(2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 90381403
1-prop-2-ynoxy-4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]benzene
CID 14716637
3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;hydrate;hydrochloride
CID 146158255
1-chloro-3-[4-[2-[4-(3,3-difluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 71529487
(2R)-1-chloro-3-[4-[2-[4-[(2S)-2,3-difluoropropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 89406803
(2S)-1-chloro-3-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 89407231
(2R)-3-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 89411073
3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2,2-difluoropropan-1-ol
CID 89406986
1-[4-[2-[4-(3-butoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol
CID 90383890

Frequently Asked Questions

What is the IUPAC name of (2S)-1-chloro-3-[4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;sulfane?
The IUPAC name of (2S)-1-chloro-3-[4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;sulfane (CID 161389101) is (2S)-1-chloro-3-[4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;sulfane.
What is the SMILES notation for (2S)-1-chloro-3-[4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;sulfane?
The canonical SMILES for (2S)-1-chloro-3-[4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;sulfane is C#CCOc1ccc(C(C)(C)c2ccc(OC[C@H](O)CCl)cc2)cc1.S.
What is the InChIKey of (2S)-1-chloro-3-[4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;sulfane?
The InChIKey is VSSYWLWQZLCFKY-GMUIIQOCSA-N. The full InChI is InChI=1S/C21H23ClO3.H2S/c1-4-13-24-19-9-5-16(6-10-19)21(2,3)17-7-11-20(12-8-17)25-15-18(23)14-22;/h1,5-12,18,23H,13-15H2,2-3H3;1H2/t18-;/m1./s1.
What are the key properties of (2S)-1-chloro-3-[4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;sulfane?
(2S)-1-chloro-3-[4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;sulfane has a molecular weight of 392.95 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-chloro-3-[4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;sulfane is sourced from PubChem (CID 161389101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).