1-[(S)-2-methylpropylsulfinyl]-4-phenylbenzene

C32H36O2S2 — CID 139094070

IUPAC1-[(S)-2-methylpropylsulfinyl]-4-phenylbenzene
SMILESCC(C)C[S@](=O)c1ccc(-c2ccccc2)cc1.CC(C)C[S@](=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/2C16H18OS/c2*1-13(2)12-18(17)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h2*3-11,13H,12H2,1-2H3/t2*18-/m00/s1
InChIKeyMRTUCLUHXVIDMY-LNPUJZQQSA-N
MW516.77 g/mol
LogP8.23
Rot. Bonds8

About 1-[(S)-2-methylpropylsulfinyl]-4-phenylbenzene

1-[(S)-2-methylpropylsulfinyl]-4-phenylbenzene (PubChem CID 139094070) has the molecular formula C32H36O2S2 and a molecular weight of 516.77 g/mol. Its IUPAC name is 1-[(S)-2-methylpropylsulfinyl]-4-phenylbenzene.

Molecular Properties

Compound Name1-[(S)-2-methylpropylsulfinyl]-4-phenylbenzene
PubChem CID139094070
Molecular FormulaC32H36O2S2
Molecular Weight516.77 g/mol
Exact Mass516.22
IUPAC Name1-[(S)-2-methylpropylsulfinyl]-4-phenylbenzene
SMILESCC(C)C[S@](=O)c1ccc(-c2ccccc2)cc1.CC(C)C[S@](=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/2C16H18OS/c2*1-13(2)12-18(17)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h2*3-11,13H,12H2,1-2H3/t2*18-/m00/s1
InChIKeyMRTUCLUHXVIDMY-LNPUJZQQSA-N
XLogP8.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.77
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-methylpropylsulfinyl)phenol
CID 130057577
(2R)-1-(benzenesulfinyl)propan-2-ol
CID 101158828
(2S)-1-[(S)-phenylsulfinyl]propan-2-ol
CID 11206200
N,N-diethyl-4-(2-methylpropylsulfinyl)aniline
CID 53343812
(1R)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 13026508
(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 13026509
(2R)-1-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10932431
3-(4-fluorophenyl)sulfinyl-2-methylpropanoic acid
CID 61304128
(2S,3S)-2-methyl-1-(4-methylphenyl)sulfinyl-5-phenylpentan-3-ol
CID 101452810
3-[(S)-2-methylpropylsulfinyl]benzaldehyde
CID 125464974
N-ethyl-2-(4-methylphenyl)sulfinyl-1-phenylethanamine
CID 64658277
(2R)-1-[(R)-phenylsulfinyl]-3-(propan-2-ylamino)propan-2-ol
CID 97356477

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-2-methylpropylsulfinyl]-4-phenylbenzene?
The IUPAC name of 1-[(S)-2-methylpropylsulfinyl]-4-phenylbenzene (CID 139094070) is 1-[(S)-2-methylpropylsulfinyl]-4-phenylbenzene.
What is the SMILES notation for 1-[(S)-2-methylpropylsulfinyl]-4-phenylbenzene?
The canonical SMILES for 1-[(S)-2-methylpropylsulfinyl]-4-phenylbenzene is CC(C)C[S@](=O)c1ccc(-c2ccccc2)cc1.CC(C)C[S@](=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-[(S)-2-methylpropylsulfinyl]-4-phenylbenzene?
The InChIKey is MRTUCLUHXVIDMY-LNPUJZQQSA-N. The full InChI is InChI=1S/2C16H18OS/c2*1-13(2)12-18(17)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h2*3-11,13H,12H2,1-2H3/t2*18-/m00/s1.
What are the key properties of 1-[(S)-2-methylpropylsulfinyl]-4-phenylbenzene?
1-[(S)-2-methylpropylsulfinyl]-4-phenylbenzene has a molecular weight of 516.77 g/mol, XLogP of 8.23, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-2-methylpropylsulfinyl]-4-phenylbenzene is sourced from PubChem (CID 139094070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).