1-[bis[(4-methylphenyl)sulfinyl]methyl]cyclobutan-1-ol

C19H22O3S2 — CID 102380591

IUPAC1-[bis[(4-methylphenyl)sulfinyl]methyl]cyclobutan-1-ol
SMILESCc1ccc(S(=O)C(S(=O)c2ccc(C)cc2)C2(O)CCC2)cc1
InChIInChI=1S/C19H22O3S2/c1-14-4-8-16(9-5-14)23(21)18(19(20)12-3-13-19)24(22)17-10-6-15(2)7-11-17/h4-11,18,20H,3,12-13H2,1-2H3
InChIKeyXMDKDXJZOSGEPT-UHFFFAOYSA-N
MW362.52 g/mol
LogP3.46
Rot. Bonds5

About 1-[bis[(4-methylphenyl)sulfinyl]methyl]cyclobutan-1-ol

1-[bis[(4-methylphenyl)sulfinyl]methyl]cyclobutan-1-ol (PubChem CID 102380591) has the molecular formula C19H22O3S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 1-[bis[(4-methylphenyl)sulfinyl]methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[bis[(4-methylphenyl)sulfinyl]methyl]cyclobutan-1-ol
PubChem CID102380591
Molecular FormulaC19H22O3S2
Molecular Weight362.52 g/mol
Exact Mass362.10
IUPAC Name1-[bis[(4-methylphenyl)sulfinyl]methyl]cyclobutan-1-ol
SMILESCc1ccc(S(=O)C(S(=O)c2ccc(C)cc2)C2(O)CCC2)cc1
InChIInChI=1S/C19H22O3S2/c1-14-4-8-16(9-5-14)23(21)18(19(20)12-3-13-19)24(22)17-10-6-15(2)7-11-17/h4-11,18,20H,3,12-13H2,1-2H3
InChIKeyXMDKDXJZOSGEPT-UHFFFAOYSA-N
XLogP3.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[hydroxy-(4-methylphenyl)methyl]cyclobutan-1-ol
CID 59815118
1-(difluoromethylsulfinyl)-4-methylbenzene
CID 586872
4-methylbenzenesulfinic acid;tetrahydrate
CID 155656454
1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene
CID 102275551
(4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]pentan-3-one
CID 10060133
tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentyl]acetate
CID 101408424
1-(1-hydroxycyclobutyl)ethyl 4-methylbenzenesulfonate
CID 177008784
azane;1-[1-(4-methylphenyl)ethyl]cyclohexan-1-ol
CID 143207447
(2S,3R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile
CID 11020514
ethane;1-methyl-4-(4-methylphenyl)sulfinylbenzene
CID 91610736
cis-(1S,2S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexan-1-ol
CID 11486112
(R)-4-methylbenzenesulfinyl chloride
CID 98048897

Frequently Asked Questions

What is the IUPAC name of 1-[bis[(4-methylphenyl)sulfinyl]methyl]cyclobutan-1-ol?
The IUPAC name of 1-[bis[(4-methylphenyl)sulfinyl]methyl]cyclobutan-1-ol (CID 102380591) is 1-[bis[(4-methylphenyl)sulfinyl]methyl]cyclobutan-1-ol.
What is the SMILES notation for 1-[bis[(4-methylphenyl)sulfinyl]methyl]cyclobutan-1-ol?
The canonical SMILES for 1-[bis[(4-methylphenyl)sulfinyl]methyl]cyclobutan-1-ol is Cc1ccc(S(=O)C(S(=O)c2ccc(C)cc2)C2(O)CCC2)cc1.
What is the InChIKey of 1-[bis[(4-methylphenyl)sulfinyl]methyl]cyclobutan-1-ol?
The InChIKey is XMDKDXJZOSGEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3S2/c1-14-4-8-16(9-5-14)23(21)18(19(20)12-3-13-19)24(22)17-10-6-15(2)7-11-17/h4-11,18,20H,3,12-13H2,1-2H3.
What are the key properties of 1-[bis[(4-methylphenyl)sulfinyl]methyl]cyclobutan-1-ol?
1-[bis[(4-methylphenyl)sulfinyl]methyl]cyclobutan-1-ol has a molecular weight of 362.52 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis[(4-methylphenyl)sulfinyl]methyl]cyclobutan-1-ol is sourced from PubChem (CID 102380591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).