1,3-bis(butylsulfinyl)propan-2-yl benzoate

C18H28O4S2 — CID 2895288

IUPAC1,3-bis(butylsulfinyl)propan-2-yl benzoate
SMILESCCCCS(=O)CC(CS(=O)CCCC)OC(=O)c1ccccc1
InChIInChI=1S/C18H28O4S2/c1-3-5-12-23(20)14-17(15-24(21)13-6-4-2)22-18(19)16-10-8-7-9-11-16/h7-11,17H,3-6,12-15H2,1-2H3
InChIKeyNDUBEOXNBLBOFC-UHFFFAOYSA-N
MW372.55 g/mol
LogP3.31
Rot. Bonds12

About 1,3-bis(butylsulfinyl)propan-2-yl benzoate

1,3-bis(butylsulfinyl)propan-2-yl benzoate (PubChem CID 2895288) has the molecular formula C18H28O4S2 and a molecular weight of 372.55 g/mol. Its IUPAC name is 1,3-bis(butylsulfinyl)propan-2-yl benzoate.

Molecular Properties

Compound Name1,3-bis(butylsulfinyl)propan-2-yl benzoate
PubChem CID2895288
Molecular FormulaC18H28O4S2
Molecular Weight372.55 g/mol
Exact Mass372.14
IUPAC Name1,3-bis(butylsulfinyl)propan-2-yl benzoate
SMILESCCCCS(=O)CC(CS(=O)CCCC)OC(=O)c1ccccc1
InChIInChI=1S/C18H28O4S2/c1-3-5-12-23(20)14-17(15-24(21)13-6-4-2)22-18(19)16-10-8-7-9-11-16/h7-11,17H,3-6,12-15H2,1-2H3
InChIKeyNDUBEOXNBLBOFC-UHFFFAOYSA-N
XLogP3.31
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Isopropyl Benzoate
CID 13654
Geranyl benzoate
CID 5353011
Sec-Butyl benzoate
CID 95570
Cetyl ricinoleate benzoate
CID 44154356
Benzoic acid, hex-2-yl ester
CID 13130374
Benzoic acid, hex-3-yl ester
CID 45108325
Ethyl 6-benzylsulfonylcyclohexene-1-carboxylate
CID 22026135
Homoisomelodienone
CID 6438689
Homomelodienone
CID 6439393
Benzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester
CID 77592
2-Decanol, benzoate
CID 90471467
Ethyl 6-[(2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567325

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(butylsulfinyl)propan-2-yl benzoate?
The IUPAC name of 1,3-bis(butylsulfinyl)propan-2-yl benzoate (CID 2895288) is 1,3-bis(butylsulfinyl)propan-2-yl benzoate.
What is the SMILES notation for 1,3-bis(butylsulfinyl)propan-2-yl benzoate?
The canonical SMILES for 1,3-bis(butylsulfinyl)propan-2-yl benzoate is CCCCS(=O)CC(CS(=O)CCCC)OC(=O)c1ccccc1.
What is the InChIKey of 1,3-bis(butylsulfinyl)propan-2-yl benzoate?
The InChIKey is NDUBEOXNBLBOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4S2/c1-3-5-12-23(20)14-17(15-24(21)13-6-4-2)22-18(19)16-10-8-7-9-11-16/h7-11,17H,3-6,12-15H2,1-2H3.
What are the key properties of 1,3-bis(butylsulfinyl)propan-2-yl benzoate?
1,3-bis(butylsulfinyl)propan-2-yl benzoate has a molecular weight of 372.55 g/mol, XLogP of 3.31, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(butylsulfinyl)propan-2-yl benzoate is sourced from PubChem (CID 2895288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).