[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-5,9,14,18-tetramethyl-22-[4-(sulfanylmethyl)phenyl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]phenyl]methanethiol

C40H44S2 — CID 102207836

IUPAC[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-5,9,14,18-tetramethyl-22-[4-(sulfanylmethyl)phenyl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]phenyl]methanethiol
SMILESCC(/C=C/C=C(C)/C=C/C=C/c1ccc(CS)cc1)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C\c1ccc(CS)cc1
InChIInChI=1S/C40H44S2/c1-33(17-11-19-35(3)15-7-9-21-37-23-27-39(31-41)28-24-37)13-5-6-14-34(2)18-12-20-36(4)16-8-10-22-38-25-29-40(32-42)30-26-38/h5-30,41-42H,31-32H2,1-4H3/b6-5+,15-7+,16-8+,17-11+,18-12+,21-9+,22-10+,33-13+,34-14+,35-19+,36-20+
InChIKeyXHCOLTNIFKEDDL-WLCDYMSESA-N
MW588.93 g/mol
LogP11.84
Rot. Bonds14

About [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-5,9,14,18-tetramethyl-22-[4-(sulfanylmethyl)phenyl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]phenyl]methanethiol

[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-5,9,14,18-tetramethyl-22-[4-(sulfanylmethyl)phenyl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]phenyl]methanethiol (PubChem CID 102207836) has the molecular formula C40H44S2 and a molecular weight of 588.93 g/mol. Its IUPAC name is [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-5,9,14,18-tetramethyl-22-[4-(sulfanylmethyl)phenyl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]phenyl]methanethiol.

Molecular Properties

Compound Name[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-5,9,14,18-tetramethyl-22-[4-(sulfanylmethyl)phenyl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]phenyl]methanethiol
PubChem CID102207836
Molecular FormulaC40H44S2
Molecular Weight588.93 g/mol
Exact Mass588.29
IUPAC Name[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-5,9,14,18-tetramethyl-22-[4-(sulfanylmethyl)phenyl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]phenyl]methanethiol
SMILESCC(/C=C/C=C(C)/C=C/C=C/c1ccc(CS)cc1)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C\c1ccc(CS)cc1
InChIInChI=1S/C40H44S2/c1-33(17-11-19-35(3)15-7-9-21-37-23-27-39(31-41)28-24-37)13-5-6-14-34(2)18-12-20-36(4)16-8-10-22-38-25-29-40(32-42)30-26-38/h5-30,41-42H,31-32H2,1-4H3/b6-5+,15-7+,16-8+,17-11+,18-12+,21-9+,22-10+,33-13+,34-14+,35-19+,36-20+
InChIKeyXHCOLTNIFKEDDL-WLCDYMSESA-N
XLogP11.84
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.93
LogP ≤ 511.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-5,9,14,18-tetramethyl-22-[4-(sulfanylmethyl)phenyl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]phenyl]methanethiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-5,9,14,18-tetramethyl-22-[4-(sulfanylmethyl)phenyl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]phenyl]methanethiol?
The IUPAC name of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-5,9,14,18-tetramethyl-22-[4-(sulfanylmethyl)phenyl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]phenyl]methanethiol (CID 102207836) is [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-5,9,14,18-tetramethyl-22-[4-(sulfanylmethyl)phenyl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]phenyl]methanethiol.
What is the SMILES notation for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-5,9,14,18-tetramethyl-22-[4-(sulfanylmethyl)phenyl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]phenyl]methanethiol?
The canonical SMILES for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-5,9,14,18-tetramethyl-22-[4-(sulfanylmethyl)phenyl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]phenyl]methanethiol is CC(/C=C/C=C(C)/C=C/C=C/c1ccc(CS)cc1)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C\c1ccc(CS)cc1.
What is the InChIKey of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-5,9,14,18-tetramethyl-22-[4-(sulfanylmethyl)phenyl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]phenyl]methanethiol?
The InChIKey is XHCOLTNIFKEDDL-WLCDYMSESA-N. The full InChI is InChI=1S/C40H44S2/c1-33(17-11-19-35(3)15-7-9-21-37-23-27-39(31-41)28-24-37)13-5-6-14-34(2)18-12-20-36(4)16-8-10-22-38-25-29-40(32-42)30-26-38/h5-30,41-42H,31-32H2,1-4H3/b6-5+,15-7+,16-8+,17-11+,18-12+,21-9+,22-10+,33-13+,34-14+,35-19+,36-20+.
What are the key properties of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-5,9,14,18-tetramethyl-22-[4-(sulfanylmethyl)phenyl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]phenyl]methanethiol?
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-5,9,14,18-tetramethyl-22-[4-(sulfanylmethyl)phenyl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]phenyl]methanethiol has a molecular weight of 588.93 g/mol, XLogP of 11.84, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-5,9,14,18-tetramethyl-22-[4-(sulfanylmethyl)phenyl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]phenyl]methanethiol is sourced from PubChem (CID 102207836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).