3,4-bis(3-propylsulfanylpropyl)phthalate

C20H28O4S2-2 — CID 21424475

IUPAC3,4-bis(3-propylsulfanylpropyl)phthalate
SMILESCCCSCCCc1ccc(C(=O)[O-])c(C(=O)[O-])c1CCCSCCC
InChIInChI=1S/C20H30O4S2/c1-3-11-25-13-5-7-15-9-10-17(19(21)22)18(20(23)24)16(15)8-6-14-26-12-4-2/h9-10H,3-8,11-14H2,1-2H3,(H,21,22)(H,23,24)/p-2
InChIKeyMJCDWGLOHQZXFC-UHFFFAOYSA-L
MW396.57 g/mol
LogP2.57
Rot. Bonds14

About 3,4-bis(3-propylsulfanylpropyl)phthalate

3,4-bis(3-propylsulfanylpropyl)phthalate (PubChem CID 21424475) has the molecular formula C20H28O4S2-2 and a molecular weight of 396.57 g/mol. Its IUPAC name is 3,4-bis(3-propylsulfanylpropyl)phthalate.

Molecular Properties

Compound Name3,4-bis(3-propylsulfanylpropyl)phthalate
PubChem CID21424475
Molecular FormulaC20H28O4S2-2
Molecular Weight396.57 g/mol
Exact Mass396.14
IUPAC Name3,4-bis(3-propylsulfanylpropyl)phthalate
SMILESCCCSCCCc1ccc(C(=O)[O-])c(C(=O)[O-])c1CCCSCCC
InChIInChI=1S/C20H30O4S2/c1-3-11-25-13-5-7-15-9-10-17(19(21)22)18(20(23)24)16(15)8-6-14-26-12-4-2/h9-10H,3-8,11-14H2,1-2H3,(H,21,22)(H,23,24)/p-2
InChIKeyMJCDWGLOHQZXFC-UHFFFAOYSA-L
XLogP2.57
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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3-butylphthalate
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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(3-propylsulfanylpropyl)phthalate?
The IUPAC name of 3,4-bis(3-propylsulfanylpropyl)phthalate (CID 21424475) is 3,4-bis(3-propylsulfanylpropyl)phthalate.
What is the SMILES notation for 3,4-bis(3-propylsulfanylpropyl)phthalate?
The canonical SMILES for 3,4-bis(3-propylsulfanylpropyl)phthalate is CCCSCCCc1ccc(C(=O)[O-])c(C(=O)[O-])c1CCCSCCC.
What is the InChIKey of 3,4-bis(3-propylsulfanylpropyl)phthalate?
The InChIKey is MJCDWGLOHQZXFC-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H30O4S2/c1-3-11-25-13-5-7-15-9-10-17(19(21)22)18(20(23)24)16(15)8-6-14-26-12-4-2/h9-10H,3-8,11-14H2,1-2H3,(H,21,22)(H,23,24)/p-2.
What are the key properties of 3,4-bis(3-propylsulfanylpropyl)phthalate?
3,4-bis(3-propylsulfanylpropyl)phthalate has a molecular weight of 396.57 g/mol, XLogP of 2.57, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(3-propylsulfanylpropyl)phthalate is sourced from PubChem (CID 21424475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).