ethene;[2-methoxy-3-methyl-5-[2-[3-methyl-4-(4-methylphenoxy)-5-(sulfanylmethyl)phenyl]propan-2-yl]phenyl]methanethiol;1,4-xylene

C37H46O2S2 — CID 143168284

IUPACethene;[2-methoxy-3-methyl-5-[2-[3-methyl-4-(4-methylphenoxy)-5-(sulfanylmethyl)phenyl]propan-2-yl]phenyl]methanethiol;1,4-xylene
SMILESC=C.COc1c(C)cc(C(C)(C)c2cc(C)c(Oc3ccc(C)cc3)c(CS)c2)cc1CS.Cc1ccc(C)cc1
InChIInChI=1S/C27H32O2S2.C8H10.C2H4/c1-17-7-9-24(10-8-17)29-26-19(3)12-23(14-21(26)16-31)27(4,5)22-11-18(2)25(28-6)20(13-22)15-30;1-7-3-5-8(2)6-4-7;1-2/h7-14,30-31H,15-16H2,1-6H3;3-6H,1-2H3;1-2H2
InChIKeyBVWSBMIFGHZSES-UHFFFAOYSA-N
MW586.91 g/mol
LogP10.70
Rot. Bonds7

About ethene;[2-methoxy-3-methyl-5-[2-[3-methyl-4-(4-methylphenoxy)-5-(sulfanylmethyl)phenyl]propan-2-yl]phenyl]methanethiol;1,4-xylene

ethene;[2-methoxy-3-methyl-5-[2-[3-methyl-4-(4-methylphenoxy)-5-(sulfanylmethyl)phenyl]propan-2-yl]phenyl]methanethiol;1,4-xylene (PubChem CID 143168284) has the molecular formula C37H46O2S2 and a molecular weight of 586.91 g/mol. Its IUPAC name is ethene;[2-methoxy-3-methyl-5-[2-[3-methyl-4-(4-methylphenoxy)-5-(sulfanylmethyl)phenyl]propan-2-yl]phenyl]methanethiol;1,4-xylene.

Molecular Properties

Compound Nameethene;[2-methoxy-3-methyl-5-[2-[3-methyl-4-(4-methylphenoxy)-5-(sulfanylmethyl)phenyl]propan-2-yl]phenyl]methanethiol;1,4-xylene
PubChem CID143168284
Molecular FormulaC37H46O2S2
Molecular Weight586.91 g/mol
Exact Mass586.29
IUPAC Nameethene;[2-methoxy-3-methyl-5-[2-[3-methyl-4-(4-methylphenoxy)-5-(sulfanylmethyl)phenyl]propan-2-yl]phenyl]methanethiol;1,4-xylene
SMILESC=C.COc1c(C)cc(C(C)(C)c2cc(C)c(Oc3ccc(C)cc3)c(CS)c2)cc1CS.Cc1ccc(C)cc1
InChIInChI=1S/C27H32O2S2.C8H10.C2H4/c1-17-7-9-24(10-8-17)29-26-19(3)12-23(14-21(26)16-31)27(4,5)22-11-18(2)25(28-6)20(13-22)15-30;1-7-3-5-8(2)6-4-7;1-2/h7-14,30-31H,15-16H2,1-6H3;3-6H,1-2H3;1-2H2
InChIKeyBVWSBMIFGHZSES-UHFFFAOYSA-N
XLogP10.70
TPSA18.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.91
LogP ≤ 510.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethene;[2-methoxy-3-methyl-5-[2-[3-methyl-4-(4-methylphenoxy)-5-(sulfanylmethyl)phenyl]propan-2-yl]phenyl]methanethiol;1,4-xylene?
The IUPAC name of ethene;[2-methoxy-3-methyl-5-[2-[3-methyl-4-(4-methylphenoxy)-5-(sulfanylmethyl)phenyl]propan-2-yl]phenyl]methanethiol;1,4-xylene (CID 143168284) is ethene;[2-methoxy-3-methyl-5-[2-[3-methyl-4-(4-methylphenoxy)-5-(sulfanylmethyl)phenyl]propan-2-yl]phenyl]methanethiol;1,4-xylene.
What is the SMILES notation for ethene;[2-methoxy-3-methyl-5-[2-[3-methyl-4-(4-methylphenoxy)-5-(sulfanylmethyl)phenyl]propan-2-yl]phenyl]methanethiol;1,4-xylene?
The canonical SMILES for ethene;[2-methoxy-3-methyl-5-[2-[3-methyl-4-(4-methylphenoxy)-5-(sulfanylmethyl)phenyl]propan-2-yl]phenyl]methanethiol;1,4-xylene is C=C.COc1c(C)cc(C(C)(C)c2cc(C)c(Oc3ccc(C)cc3)c(CS)c2)cc1CS.Cc1ccc(C)cc1.
What is the InChIKey of ethene;[2-methoxy-3-methyl-5-[2-[3-methyl-4-(4-methylphenoxy)-5-(sulfanylmethyl)phenyl]propan-2-yl]phenyl]methanethiol;1,4-xylene?
The InChIKey is BVWSBMIFGHZSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O2S2.C8H10.C2H4/c1-17-7-9-24(10-8-17)29-26-19(3)12-23(14-21(26)16-31)27(4,5)22-11-18(2)25(28-6)20(13-22)15-30;1-7-3-5-8(2)6-4-7;1-2/h7-14,30-31H,15-16H2,1-6H3;3-6H,1-2H3;1-2H2.
What are the key properties of ethene;[2-methoxy-3-methyl-5-[2-[3-methyl-4-(4-methylphenoxy)-5-(sulfanylmethyl)phenyl]propan-2-yl]phenyl]methanethiol;1,4-xylene?
ethene;[2-methoxy-3-methyl-5-[2-[3-methyl-4-(4-methylphenoxy)-5-(sulfanylmethyl)phenyl]propan-2-yl]phenyl]methanethiol;1,4-xylene has a molecular weight of 586.91 g/mol, XLogP of 10.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;[2-methoxy-3-methyl-5-[2-[3-methyl-4-(4-methylphenoxy)-5-(sulfanylmethyl)phenyl]propan-2-yl]phenyl]methanethiol;1,4-xylene is sourced from PubChem (CID 143168284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).