2-[2-[2-[2-[5-methyl-2-(5-methylthiophen-2-yl)-4-[2-[2-[2-(2-propylsulfanylethoxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanethiol

C31H50O8S3 — CID 162291519

IUPAC2-[2-[2-[2-[5-methyl-2-(5-methylthiophen-2-yl)-4-[2-[2-[2-(2-propylsulfanylethoxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanethiol
SMILESCCCSCCOCCOCCOCCOc1cc(-c2ccc(C)s2)c(OCCOCCOCCOCCS)cc1C
InChIInChI=1S/C31H50O8S3/c1-4-22-41-23-20-37-14-12-33-8-9-34-15-17-38-29-25-28(31-6-5-27(3)42-31)30(24-26(29)2)39-18-16-35-10-7-32-11-13-36-19-21-40/h5-6,24-25,40H,4,7-23H2,1-3H3
InChIKeyIVXWXHSHVOLZFH-UHFFFAOYSA-N
MW646.93 g/mol
LogP5.96
Rot. Bonds28

About 2-[2-[2-[2-[5-methyl-2-(5-methylthiophen-2-yl)-4-[2-[2-[2-(2-propylsulfanylethoxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanethiol

2-[2-[2-[2-[5-methyl-2-(5-methylthiophen-2-yl)-4-[2-[2-[2-(2-propylsulfanylethoxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanethiol (PubChem CID 162291519) has the molecular formula C31H50O8S3 and a molecular weight of 646.93 g/mol. Its IUPAC name is 2-[2-[2-[2-[5-methyl-2-(5-methylthiophen-2-yl)-4-[2-[2-[2-(2-propylsulfanylethoxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanethiol.

Molecular Properties

Compound Name2-[2-[2-[2-[5-methyl-2-(5-methylthiophen-2-yl)-4-[2-[2-[2-(2-propylsulfanylethoxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanethiol
PubChem CID162291519
Molecular FormulaC31H50O8S3
Molecular Weight646.93 g/mol
Exact Mass646.27
IUPAC Name2-[2-[2-[2-[5-methyl-2-(5-methylthiophen-2-yl)-4-[2-[2-[2-(2-propylsulfanylethoxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanethiol
SMILESCCCSCCOCCOCCOCCOc1cc(-c2ccc(C)s2)c(OCCOCCOCCOCCS)cc1C
InChIInChI=1S/C31H50O8S3/c1-4-22-41-23-20-37-14-12-33-8-9-34-15-17-38-29-25-28(31-6-5-27(3)42-31)30(24-26(29)2)39-18-16-35-10-7-32-11-13-36-19-21-40/h5-6,24-25,40H,4,7-23H2,1-3H3
InChIKeyIVXWXHSHVOLZFH-UHFFFAOYSA-N
XLogP5.96
TPSA73.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.93
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[5-methyl-2-(5-methylthiophen-2-yl)-4-[2-[2-[2-(2-propylsulfanylethoxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanethiol?
The IUPAC name of 2-[2-[2-[2-[5-methyl-2-(5-methylthiophen-2-yl)-4-[2-[2-[2-(2-propylsulfanylethoxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanethiol (CID 162291519) is 2-[2-[2-[2-[5-methyl-2-(5-methylthiophen-2-yl)-4-[2-[2-[2-(2-propylsulfanylethoxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanethiol.
What is the SMILES notation for 2-[2-[2-[2-[5-methyl-2-(5-methylthiophen-2-yl)-4-[2-[2-[2-(2-propylsulfanylethoxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanethiol?
The canonical SMILES for 2-[2-[2-[2-[5-methyl-2-(5-methylthiophen-2-yl)-4-[2-[2-[2-(2-propylsulfanylethoxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanethiol is CCCSCCOCCOCCOCCOc1cc(-c2ccc(C)s2)c(OCCOCCOCCOCCS)cc1C.
What is the InChIKey of 2-[2-[2-[2-[5-methyl-2-(5-methylthiophen-2-yl)-4-[2-[2-[2-(2-propylsulfanylethoxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanethiol?
The InChIKey is IVXWXHSHVOLZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O8S3/c1-4-22-41-23-20-37-14-12-33-8-9-34-15-17-38-29-25-28(31-6-5-27(3)42-31)30(24-26(29)2)39-18-16-35-10-7-32-11-13-36-19-21-40/h5-6,24-25,40H,4,7-23H2,1-3H3.
What are the key properties of 2-[2-[2-[2-[5-methyl-2-(5-methylthiophen-2-yl)-4-[2-[2-[2-(2-propylsulfanylethoxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanethiol?
2-[2-[2-[2-[5-methyl-2-(5-methylthiophen-2-yl)-4-[2-[2-[2-(2-propylsulfanylethoxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanethiol has a molecular weight of 646.93 g/mol, XLogP of 5.96, 28 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[5-methyl-2-(5-methylthiophen-2-yl)-4-[2-[2-[2-(2-propylsulfanylethoxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanethiol is sourced from PubChem (CID 162291519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).