1-dodecoxy-4-[(S)-methylsulfinyl]benzene

C19H32O2S — CID 98141576

IUPAC1-dodecoxy-4-[(S)-methylsulfinyl]benzene
SMILESCCCCCCCCCCCCOc1ccc([S@](C)=O)cc1
InChIInChI=1S/C19H32O2S/c1-3-4-5-6-7-8-9-10-11-12-17-21-18-13-15-19(16-14-18)22(2)20/h13-16H,3-12,17H2,1-2H3/t22-/m0/s1
InChIKeyQJQNZPVJCGCSDP-QFIPXVFZSA-N
MW324.53 g/mol
LogP5.72
Rot. Bonds13

About 1-dodecoxy-4-[(S)-methylsulfinyl]benzene

1-dodecoxy-4-[(S)-methylsulfinyl]benzene (PubChem CID 98141576) has the molecular formula C19H32O2S and a molecular weight of 324.53 g/mol. Its IUPAC name is 1-dodecoxy-4-[(S)-methylsulfinyl]benzene.

Molecular Properties

Compound Name1-dodecoxy-4-[(S)-methylsulfinyl]benzene
PubChem CID98141576
Molecular FormulaC19H32O2S
Molecular Weight324.53 g/mol
Exact Mass324.21
IUPAC Name1-dodecoxy-4-[(S)-methylsulfinyl]benzene
SMILESCCCCCCCCCCCCOc1ccc([S@](C)=O)cc1
InChIInChI=1S/C19H32O2S/c1-3-4-5-6-7-8-9-10-11-12-17-21-18-13-15-19(16-14-18)22(2)20/h13-16H,3-12,17H2,1-2H3/t22-/m0/s1
InChIKeyQJQNZPVJCGCSDP-QFIPXVFZSA-N
XLogP5.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.53
LogP ≤ 55.72
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

1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
4-pentoxybenzenesulfinamide
CID 22709300
1,4-dipentoxybenzene
CID 18314717
1-(2-fluoroethoxy)-4-methylsulfinylbenzene
CID 15058664
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-methoxy-4-tetradecoxybenzene
CID 91712423
6-octoxynaphthalene-2-sulfinate
CID 57010538
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
4-octadecoxyphenol
CID 22179059
3-(4-hexoxyphenoxy)propan-1-amine
CID 90318959

Frequently Asked Questions

What is the IUPAC name of 1-dodecoxy-4-[(S)-methylsulfinyl]benzene?
The IUPAC name of 1-dodecoxy-4-[(S)-methylsulfinyl]benzene (CID 98141576) is 1-dodecoxy-4-[(S)-methylsulfinyl]benzene.
What is the SMILES notation for 1-dodecoxy-4-[(S)-methylsulfinyl]benzene?
The canonical SMILES for 1-dodecoxy-4-[(S)-methylsulfinyl]benzene is CCCCCCCCCCCCOc1ccc([S@](C)=O)cc1.
What is the InChIKey of 1-dodecoxy-4-[(S)-methylsulfinyl]benzene?
The InChIKey is QJQNZPVJCGCSDP-QFIPXVFZSA-N. The full InChI is InChI=1S/C19H32O2S/c1-3-4-5-6-7-8-9-10-11-12-17-21-18-13-15-19(16-14-18)22(2)20/h13-16H,3-12,17H2,1-2H3/t22-/m0/s1.
What are the key properties of 1-dodecoxy-4-[(S)-methylsulfinyl]benzene?
1-dodecoxy-4-[(S)-methylsulfinyl]benzene has a molecular weight of 324.53 g/mol, XLogP of 5.72, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecoxy-4-[(S)-methylsulfinyl]benzene is sourced from PubChem (CID 98141576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).