1-(3-chlorophenyl)-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]butane-1,4-diol;ethane

C19H25ClO4S — CID 144991582

IUPAC1-(3-chlorophenyl)-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]butane-1,4-diol;ethane
SMILESCC.OCCCC(O)(c1cccc(Cl)c1)c1csc(C2OCCO2)c1
InChIInChI=1S/C17H19ClO4S.C2H6/c18-14-4-1-3-12(9-14)17(20,5-2-6-19)13-10-15(23-11-13)16-21-7-8-22-16;1-2/h1,3-4,9-11,16,19-20H,2,5-8H2;1-2H3
InChIKeyDUHWPGIDRRNXTQ-UHFFFAOYSA-N
MW384.93 g/mol
LogP4.48
Rot. Bonds6

About 1-(3-chlorophenyl)-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]butane-1,4-diol;ethane

1-(3-chlorophenyl)-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]butane-1,4-diol;ethane (PubChem CID 144991582) has the molecular formula C19H25ClO4S and a molecular weight of 384.93 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]butane-1,4-diol;ethane.

Molecular Properties

Compound Name1-(3-chlorophenyl)-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]butane-1,4-diol;ethane
PubChem CID144991582
Molecular FormulaC19H25ClO4S
Molecular Weight384.93 g/mol
Exact Mass384.12
IUPAC Name1-(3-chlorophenyl)-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]butane-1,4-diol;ethane
SMILESCC.OCCCC(O)(c1cccc(Cl)c1)c1csc(C2OCCO2)c1
InChIInChI=1S/C17H19ClO4S.C2H6/c18-14-4-1-3-12(9-14)17(20,5-2-6-19)13-10-15(23-11-13)16-21-7-8-22-16;1-2/h1,3-4,9-11,16,19-20H,2,5-8H2;1-2H3
InChIKeyDUHWPGIDRRNXTQ-UHFFFAOYSA-N
XLogP4.48
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.93
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]butane-1,4-diol;ethane?
The IUPAC name of 1-(3-chlorophenyl)-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]butane-1,4-diol;ethane (CID 144991582) is 1-(3-chlorophenyl)-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]butane-1,4-diol;ethane.
What is the SMILES notation for 1-(3-chlorophenyl)-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]butane-1,4-diol;ethane?
The canonical SMILES for 1-(3-chlorophenyl)-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]butane-1,4-diol;ethane is CC.OCCCC(O)(c1cccc(Cl)c1)c1csc(C2OCCO2)c1.
What is the InChIKey of 1-(3-chlorophenyl)-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]butane-1,4-diol;ethane?
The InChIKey is DUHWPGIDRRNXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO4S.C2H6/c18-14-4-1-3-12(9-14)17(20,5-2-6-19)13-10-15(23-11-13)16-21-7-8-22-16;1-2/h1,3-4,9-11,16,19-20H,2,5-8H2;1-2H3.
What are the key properties of 1-(3-chlorophenyl)-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]butane-1,4-diol;ethane?
1-(3-chlorophenyl)-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]butane-1,4-diol;ethane has a molecular weight of 384.93 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]butane-1,4-diol;ethane is sourced from PubChem (CID 144991582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).