2-[3-butyl-5-[2-[3-butyl-4,5-bis(2-sulfanylethyl)phenyl]hexan-2-yl]-2-(2-sulfanylethyl)phenyl]ethanethiol

C34H54S4 — CID 57027958

IUPAC2-[3-butyl-5-[2-[3-butyl-4,5-bis(2-sulfanylethyl)phenyl]hexan-2-yl]-2-(2-sulfanylethyl)phenyl]ethanethiol
SMILESCCCCc1cc(C(C)(CCCC)c2cc(CCS)c(CCS)c(CCCC)c2)cc(CCS)c1CCS
InChIInChI=1S/C34H54S4/c1-5-8-11-26-22-30(24-28(13-18-35)32(26)15-20-37)34(4,17-10-7-3)31-23-27(12-9-6-2)33(16-21-38)29(25-31)14-19-36/h22-25,35-38H,5-21H2,1-4H3
InChIKeyYSUDQGAMAMGIOK-UHFFFAOYSA-N
MW591.07 g/mol
LogP9.76
Rot. Bonds19

About 2-[3-butyl-5-[2-[3-butyl-4,5-bis(2-sulfanylethyl)phenyl]hexan-2-yl]-2-(2-sulfanylethyl)phenyl]ethanethiol

2-[3-butyl-5-[2-[3-butyl-4,5-bis(2-sulfanylethyl)phenyl]hexan-2-yl]-2-(2-sulfanylethyl)phenyl]ethanethiol (PubChem CID 57027958) has the molecular formula C34H54S4 and a molecular weight of 591.07 g/mol. Its IUPAC name is 2-[3-butyl-5-[2-[3-butyl-4,5-bis(2-sulfanylethyl)phenyl]hexan-2-yl]-2-(2-sulfanylethyl)phenyl]ethanethiol.

Molecular Properties

Compound Name2-[3-butyl-5-[2-[3-butyl-4,5-bis(2-sulfanylethyl)phenyl]hexan-2-yl]-2-(2-sulfanylethyl)phenyl]ethanethiol
PubChem CID57027958
Molecular FormulaC34H54S4
Molecular Weight591.07 g/mol
Exact Mass590.31
IUPAC Name2-[3-butyl-5-[2-[3-butyl-4,5-bis(2-sulfanylethyl)phenyl]hexan-2-yl]-2-(2-sulfanylethyl)phenyl]ethanethiol
SMILESCCCCc1cc(C(C)(CCCC)c2cc(CCS)c(CCS)c(CCCC)c2)cc(CCS)c1CCS
InChIInChI=1S/C34H54S4/c1-5-8-11-26-22-30(24-28(13-18-35)32(26)15-20-37)34(4,17-10-7-3)31-23-27(12-9-6-2)33(16-21-38)29(25-31)14-19-36/h22-25,35-38H,5-21H2,1-4H3
InChIKeyYSUDQGAMAMGIOK-UHFFFAOYSA-N
XLogP9.76
TPSA0.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.07
LogP ≤ 59.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-butyl-5-[2-[3-butyl-4,5-bis(2-sulfanylethyl)phenyl]hexan-2-yl]-2-(2-sulfanylethyl)phenyl]ethanethiol?
The IUPAC name of 2-[3-butyl-5-[2-[3-butyl-4,5-bis(2-sulfanylethyl)phenyl]hexan-2-yl]-2-(2-sulfanylethyl)phenyl]ethanethiol (CID 57027958) is 2-[3-butyl-5-[2-[3-butyl-4,5-bis(2-sulfanylethyl)phenyl]hexan-2-yl]-2-(2-sulfanylethyl)phenyl]ethanethiol.
What is the SMILES notation for 2-[3-butyl-5-[2-[3-butyl-4,5-bis(2-sulfanylethyl)phenyl]hexan-2-yl]-2-(2-sulfanylethyl)phenyl]ethanethiol?
The canonical SMILES for 2-[3-butyl-5-[2-[3-butyl-4,5-bis(2-sulfanylethyl)phenyl]hexan-2-yl]-2-(2-sulfanylethyl)phenyl]ethanethiol is CCCCc1cc(C(C)(CCCC)c2cc(CCS)c(CCS)c(CCCC)c2)cc(CCS)c1CCS.
What is the InChIKey of 2-[3-butyl-5-[2-[3-butyl-4,5-bis(2-sulfanylethyl)phenyl]hexan-2-yl]-2-(2-sulfanylethyl)phenyl]ethanethiol?
The InChIKey is YSUDQGAMAMGIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54S4/c1-5-8-11-26-22-30(24-28(13-18-35)32(26)15-20-37)34(4,17-10-7-3)31-23-27(12-9-6-2)33(16-21-38)29(25-31)14-19-36/h22-25,35-38H,5-21H2,1-4H3.
What are the key properties of 2-[3-butyl-5-[2-[3-butyl-4,5-bis(2-sulfanylethyl)phenyl]hexan-2-yl]-2-(2-sulfanylethyl)phenyl]ethanethiol?
2-[3-butyl-5-[2-[3-butyl-4,5-bis(2-sulfanylethyl)phenyl]hexan-2-yl]-2-(2-sulfanylethyl)phenyl]ethanethiol has a molecular weight of 591.07 g/mol, XLogP of 9.76, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-butyl-5-[2-[3-butyl-4,5-bis(2-sulfanylethyl)phenyl]hexan-2-yl]-2-(2-sulfanylethyl)phenyl]ethanethiol is sourced from PubChem (CID 57027958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).