[3-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenyl] 2-ethylhexanoate

C29H44O2S3 — CID 162770706

IUPAC[3-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenyl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1cccc(CCCCCCCC2SC2CC2SC2CC2CS2)c1
InChIInChI=1S/C29H44O2S3/c1-3-5-14-22(4-2)29(30)31-23-15-11-13-21(17-23)12-9-7-6-8-10-16-25-27(33-25)19-28-26(34-28)18-24-20-32-24/h11,13,15,17,22,24-28H,3-10,12,14,16,18-20H2,1-2H3
InChIKeyQBXPEQWZGGWWTO-UHFFFAOYSA-N
MW520.87 g/mol
LogP8.56
Rot. Bonds18

About [3-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenyl] 2-ethylhexanoate

[3-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenyl] 2-ethylhexanoate (PubChem CID 162770706) has the molecular formula C29H44O2S3 and a molecular weight of 520.87 g/mol. Its IUPAC name is [3-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenyl] 2-ethylhexanoate.

Molecular Properties

Compound Name[3-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenyl] 2-ethylhexanoate
PubChem CID162770706
Molecular FormulaC29H44O2S3
Molecular Weight520.87 g/mol
Exact Mass520.25
IUPAC Name[3-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenyl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1cccc(CCCCCCCC2SC2CC2SC2CC2CS2)c1
InChIInChI=1S/C29H44O2S3/c1-3-5-14-22(4-2)29(30)31-23-15-11-13-21(17-23)12-9-7-6-8-10-16-25-27(33-25)19-28-26(34-28)18-24-20-32-24/h11,13,15,17,22,24-28H,3-10,12,14,16,18-20H2,1-2H3
InChIKeyQBXPEQWZGGWWTO-UHFFFAOYSA-N
XLogP8.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.87
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[3-[7-[4,6-dihexyl-7-[7-(3-propanoyloxyphenyl)heptyl]-1,2,5-trithiepan-3-yl]heptyl]phenyl] octanoate
CID 170270984
2-tert-butyl-5-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenol
CID 162770701
[3-[7-(6-propyl-3,4,5,8,9,10-hexathiabicyclo[5.3.1]undecan-2-yl)heptyl]phenyl] propanoate
CID 148877462
phenyl 2-ethylhexanoate
CID 11106897
phenyl 2-ethyloctanoate
CID 54211656
(4-hexylphenyl) 4-amino-2-ethylbutanoate
CID 134404724
(3-pentylphenyl) octanoate;hydrobromide
CID 174977807
1-hexyl-3-propan-2-yloxybenzene
CID 159994008
2-tert-butyl-5-[7-[7-[7-(4-tert-butyl-3-hydroxyphenyl)heptyl]-6-(2-methylhexyl)-4-[[2-(thiiran-2-ylmethyl)cyclopropyl]methyl]-1,2,5-trithiepan-3-yl]heptyl]phenol
CID 170271511
[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate
CID 122421017
2-tert-butyl-5-[7-[3-[[6-[[3-[7-(4-tert-butyl-3-hydroxyphenyl)heptyl]thiiran-2-yl]methyl]-3,5-dipropyl-1,4-dithian-2-yl]methyl]thiiran-2-yl]heptyl]phenol
CID 162770700
[3-(2-ethyldecanoyloxy)-5-methylphenyl] 2-ethyldecanoate
CID 177246646

Frequently Asked Questions

What is the IUPAC name of [3-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenyl] 2-ethylhexanoate?
The IUPAC name of [3-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenyl] 2-ethylhexanoate (CID 162770706) is [3-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenyl] 2-ethylhexanoate.
What is the SMILES notation for [3-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenyl] 2-ethylhexanoate?
The canonical SMILES for [3-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenyl] 2-ethylhexanoate is CCCCC(CC)C(=O)Oc1cccc(CCCCCCCC2SC2CC2SC2CC2CS2)c1.
What is the InChIKey of [3-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenyl] 2-ethylhexanoate?
The InChIKey is QBXPEQWZGGWWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O2S3/c1-3-5-14-22(4-2)29(30)31-23-15-11-13-21(17-23)12-9-7-6-8-10-16-25-27(33-25)19-28-26(34-28)18-24-20-32-24/h11,13,15,17,22,24-28H,3-10,12,14,16,18-20H2,1-2H3.
What are the key properties of [3-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenyl] 2-ethylhexanoate?
[3-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenyl] 2-ethylhexanoate has a molecular weight of 520.87 g/mol, XLogP of 8.56, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenyl] 2-ethylhexanoate is sourced from PubChem (CID 162770706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).