1-methyl-3-[(S)-3-propan-2-yloxypropylsulfinyl]benzene

C13H20O2S — CID 99859224

IUPAC1-methyl-3-[(S)-3-propan-2-yloxypropylsulfinyl]benzene
SMILESCc1cccc([S@@](=O)CCCOC(C)C)c1
InChIInChI=1S/C13H20O2S/c1-11(2)15-8-5-9-16(14)13-7-4-6-12(3)10-13/h4,6-7,10-11H,5,8-9H2,1-3H3/t16-/m0/s1
InChIKeyVPRWWBDWEJZASS-INIZCTEOSA-N
MW240.37 g/mol
LogP2.92
Rot. Bonds6

About 1-methyl-3-[(S)-3-propan-2-yloxypropylsulfinyl]benzene

1-methyl-3-[(S)-3-propan-2-yloxypropylsulfinyl]benzene (PubChem CID 99859224) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 1-methyl-3-[(S)-3-propan-2-yloxypropylsulfinyl]benzene.

Molecular Properties

Compound Name1-methyl-3-[(S)-3-propan-2-yloxypropylsulfinyl]benzene
PubChem CID99859224
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name1-methyl-3-[(S)-3-propan-2-yloxypropylsulfinyl]benzene
SMILESCc1cccc([S@@](=O)CCCOC(C)C)c1
InChIInChI=1S/C13H20O2S/c1-11(2)15-8-5-9-16(14)13-7-4-6-12(3)10-13/h4,6-7,10-11H,5,8-9H2,1-3H3/t16-/m0/s1
InChIKeyVPRWWBDWEJZASS-INIZCTEOSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-3-[(R)-3-propan-2-yloxypropylsulfinyl]benzene
CID 99859236
4-(3-methylphenyl)sulfinylbutan-2-amine
CID 64654610
4-(3-methylphenyl)sulfinylbutan-1-amine
CID 81333367
N-methyl-2-(3-methylphenyl)sulfinylethanamine
CID 64655016
4-[2-(3-methylphenyl)sulfinylethoxy]aniline
CID 61289269
6-(3-methylphenyl)sulfinyl-N-propylhexan-3-amine
CID 106808022
3-[2-(3-methylphenyl)sulfinylethoxy]aniline
CID 61288690
1-(4-fluorophenyl)-3-(3-methylphenyl)sulfinylpropan-1-one
CID 64640763
tert-butyl 3-(3-methylphenyl)sulfinylpropanoate
CID 116662502
N-ethyl-1-(3-methylphenyl)sulfinylpropan-2-amine
CID 64656239
3-aminopropyl 3-methylbenzenesulfinate
CID 134416263
1-(diethoxyphosphorylmethylsulfinyl)-3-methylbenzene
CID 71412171

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(S)-3-propan-2-yloxypropylsulfinyl]benzene?
The IUPAC name of 1-methyl-3-[(S)-3-propan-2-yloxypropylsulfinyl]benzene (CID 99859224) is 1-methyl-3-[(S)-3-propan-2-yloxypropylsulfinyl]benzene.
What is the SMILES notation for 1-methyl-3-[(S)-3-propan-2-yloxypropylsulfinyl]benzene?
The canonical SMILES for 1-methyl-3-[(S)-3-propan-2-yloxypropylsulfinyl]benzene is Cc1cccc([S@@](=O)CCCOC(C)C)c1.
What is the InChIKey of 1-methyl-3-[(S)-3-propan-2-yloxypropylsulfinyl]benzene?
The InChIKey is VPRWWBDWEJZASS-INIZCTEOSA-N. The full InChI is InChI=1S/C13H20O2S/c1-11(2)15-8-5-9-16(14)13-7-4-6-12(3)10-13/h4,6-7,10-11H,5,8-9H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-methyl-3-[(S)-3-propan-2-yloxypropylsulfinyl]benzene?
1-methyl-3-[(S)-3-propan-2-yloxypropylsulfinyl]benzene has a molecular weight of 240.37 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(S)-3-propan-2-yloxypropylsulfinyl]benzene is sourced from PubChem (CID 99859224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).