1,3-bis(butylsulfinyl)propan-2-yl 4-methylbenzoate

C19H30O4S2 — CID 2895604

IUPAC1,3-bis(butylsulfinyl)propan-2-yl 4-methylbenzoate
SMILESCCCCS(=O)CC(CS(=O)CCCC)OC(=O)c1ccc(C)cc1
InChIInChI=1S/C19H30O4S2/c1-4-6-12-24(21)14-18(15-25(22)13-7-5-2)23-19(20)17-10-8-16(3)9-11-17/h8-11,18H,4-7,12-15H2,1-3H3
InChIKeyDNXQKCAJAHKMCV-UHFFFAOYSA-N
MW386.58 g/mol
LogP3.62
Rot. Bonds12

About 1,3-bis(butylsulfinyl)propan-2-yl 4-methylbenzoate

1,3-bis(butylsulfinyl)propan-2-yl 4-methylbenzoate (PubChem CID 2895604) has the molecular formula C19H30O4S2 and a molecular weight of 386.58 g/mol. Its IUPAC name is 1,3-bis(butylsulfinyl)propan-2-yl 4-methylbenzoate.

Molecular Properties

Compound Name1,3-bis(butylsulfinyl)propan-2-yl 4-methylbenzoate
PubChem CID2895604
Molecular FormulaC19H30O4S2
Molecular Weight386.58 g/mol
Exact Mass386.16
IUPAC Name1,3-bis(butylsulfinyl)propan-2-yl 4-methylbenzoate
SMILESCCCCS(=O)CC(CS(=O)CCCC)OC(=O)c1ccc(C)cc1
InChIInChI=1S/C19H30O4S2/c1-4-6-12-24(21)14-18(15-25(22)13-7-5-2)23-19(20)17-10-8-16(3)9-11-17/h8-11,18H,4-7,12-15H2,1-3H3
InChIKeyDNXQKCAJAHKMCV-UHFFFAOYSA-N
XLogP3.62
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(butylsulfinyl)propan-2-yl 4-methylbenzoate?
The IUPAC name of 1,3-bis(butylsulfinyl)propan-2-yl 4-methylbenzoate (CID 2895604) is 1,3-bis(butylsulfinyl)propan-2-yl 4-methylbenzoate.
What is the SMILES notation for 1,3-bis(butylsulfinyl)propan-2-yl 4-methylbenzoate?
The canonical SMILES for 1,3-bis(butylsulfinyl)propan-2-yl 4-methylbenzoate is CCCCS(=O)CC(CS(=O)CCCC)OC(=O)c1ccc(C)cc1.
What is the InChIKey of 1,3-bis(butylsulfinyl)propan-2-yl 4-methylbenzoate?
The InChIKey is DNXQKCAJAHKMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4S2/c1-4-6-12-24(21)14-18(15-25(22)13-7-5-2)23-19(20)17-10-8-16(3)9-11-17/h8-11,18H,4-7,12-15H2,1-3H3.
What are the key properties of 1,3-bis(butylsulfinyl)propan-2-yl 4-methylbenzoate?
1,3-bis(butylsulfinyl)propan-2-yl 4-methylbenzoate has a molecular weight of 386.58 g/mol, XLogP of 3.62, 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 4-methylbenzoate is sourced from PubChem (CID 2895604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).