1-[4-[2-[4-(thiiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol

C22H28O3S — CID 22975905

IUPAC1-[4-[2-[4-(thiiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
SMILESCCC(O)COc1ccc(C(C)(C)c2ccc(OCC3CS3)cc2)cc1
InChIInChI=1S/C22H28O3S/c1-4-18(23)13-24-19-9-5-16(6-10-19)22(2,3)17-7-11-20(12-8-17)25-14-21-15-26-21/h5-12,18,21,23H,4,13-15H2,1-3H3
InChIKeyRMAYRQGERYDPNF-UHFFFAOYSA-N
MW372.53 g/mol
LogP4.66
Rot. Bonds9

About 1-[4-[2-[4-(thiiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol

1-[4-[2-[4-(thiiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol (PubChem CID 22975905) has the molecular formula C22H28O3S and a molecular weight of 372.53 g/mol. Its IUPAC name is 1-[4-[2-[4-(thiiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol.

Molecular Properties

Compound Name1-[4-[2-[4-(thiiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
PubChem CID22975905
Molecular FormulaC22H28O3S
Molecular Weight372.53 g/mol
Exact Mass372.18
IUPAC Name1-[4-[2-[4-(thiiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
SMILESCCC(O)COc1ccc(C(C)(C)c2ccc(OCC3CS3)cc2)cc1
InChIInChI=1S/C22H28O3S/c1-4-18(23)13-24-19-9-5-16(6-10-19)22(2,3)17-7-11-20(12-8-17)25-14-21-15-26-21/h5-12,18,21,23H,4,13-15H2,1-3H3
InChIKeyRMAYRQGERYDPNF-UHFFFAOYSA-N
XLogP4.66
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
CID 21335752
1-[4-[2-[4-(2,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
CID 159432650
ethane;1-[4-[2-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
CID 143919845
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 159105635
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;methane
CID 158673985
4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenol;1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
CID 158947907
(2R)-1-[4-[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol
CID 90381423
1-[4-[2-[4-(cyclopropylmethoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-ol
CID 59664378
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;methanamine
CID 91550774
(2S)-1-[4-[2-[4-[(2S)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974246
(2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974245
1-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 18728927

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(thiiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol?
The IUPAC name of 1-[4-[2-[4-(thiiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol (CID 22975905) is 1-[4-[2-[4-(thiiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol.
What is the SMILES notation for 1-[4-[2-[4-(thiiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol?
The canonical SMILES for 1-[4-[2-[4-(thiiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol is CCC(O)COc1ccc(C(C)(C)c2ccc(OCC3CS3)cc2)cc1.
What is the InChIKey of 1-[4-[2-[4-(thiiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol?
The InChIKey is RMAYRQGERYDPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3S/c1-4-18(23)13-24-19-9-5-16(6-10-19)22(2,3)17-7-11-20(12-8-17)25-14-21-15-26-21/h5-12,18,21,23H,4,13-15H2,1-3H3.
What are the key properties of 1-[4-[2-[4-(thiiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol?
1-[4-[2-[4-(thiiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol has a molecular weight of 372.53 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(thiiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol is sourced from PubChem (CID 22975905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).