1,3-bis(propylsulfinylmethyl)benzene

C14H22O2S2 — CID 139841346

IUPAC1,3-bis(propylsulfinylmethyl)benzene
SMILESCCCS(=O)Cc1cccc(CS(=O)CCC)c1
InChIInChI=1S/C14H22O2S2/c1-3-8-17(15)11-13-6-5-7-14(10-13)12-18(16)9-4-2/h5-7,10H,3-4,8-9,11-12H2,1-2H3
InChIKeyULSUGWQWZJJEQL-UHFFFAOYSA-N
MW286.46 g/mol
LogP3.00
Rot. Bonds8

About 1,3-bis(propylsulfinylmethyl)benzene

1,3-bis(propylsulfinylmethyl)benzene (PubChem CID 139841346) has the molecular formula C14H22O2S2 and a molecular weight of 286.46 g/mol. Its IUPAC name is 1,3-bis(propylsulfinylmethyl)benzene.

Molecular Properties

Compound Name1,3-bis(propylsulfinylmethyl)benzene
PubChem CID139841346
Molecular FormulaC14H22O2S2
Molecular Weight286.46 g/mol
Exact Mass286.11
IUPAC Name1,3-bis(propylsulfinylmethyl)benzene
SMILESCCCS(=O)Cc1cccc(CS(=O)CCC)c1
InChIInChI=1S/C14H22O2S2/c1-3-8-17(15)11-13-6-5-7-14(10-13)12-18(16)9-4-2/h5-7,10H,3-4,8-9,11-12H2,1-2H3
InChIKeyULSUGWQWZJJEQL-UHFFFAOYSA-N
XLogP3.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(butylsulfinylmethyl)phenyl]methanamine
CID 81328267
3-(pentylsulfinylmethyl)benzonitrile
CID 103912051
3-(2-methoxyethylsulfinylmethyl)aniline
CID 54594034
3-fluoro-5-(propylsulfinylmethyl)aniline
CID 112648873
2-methylsulfinylethylsulfinylmethylbenzene
CID 139841382
1-(4-chlorobutylsulfinylmethyl)-3-fluorobenzene
CID 10444728
3-(2-carboxyethylsulfinylmethyl)benzoic acid
CID 123109769
2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethanamine
CID 58684611
1-[(3-methylphenyl)methylsulfinyl]butan-2-one
CID 64637584
4-[[3-(trifluoromethyl)phenyl]methylsulfinyl]butan-2-amine
CID 81195470
1-[[(S)-benzylsulfinyl]methyl]-3-methoxybenzene
CID 94792829
1-(benzylsulfinylmethyl)-3-chlorobenzene
CID 47022757

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(propylsulfinylmethyl)benzene?
The IUPAC name of 1,3-bis(propylsulfinylmethyl)benzene (CID 139841346) is 1,3-bis(propylsulfinylmethyl)benzene.
What is the SMILES notation for 1,3-bis(propylsulfinylmethyl)benzene?
The canonical SMILES for 1,3-bis(propylsulfinylmethyl)benzene is CCCS(=O)Cc1cccc(CS(=O)CCC)c1.
What is the InChIKey of 1,3-bis(propylsulfinylmethyl)benzene?
The InChIKey is ULSUGWQWZJJEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2S2/c1-3-8-17(15)11-13-6-5-7-14(10-13)12-18(16)9-4-2/h5-7,10H,3-4,8-9,11-12H2,1-2H3.
What are the key properties of 1,3-bis(propylsulfinylmethyl)benzene?
1,3-bis(propylsulfinylmethyl)benzene has a molecular weight of 286.46 g/mol, XLogP of 3.00, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(propylsulfinylmethyl)benzene is sourced from PubChem (CID 139841346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).