S-[3-[2-[2-[3-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylethylsulfanyl]ethylsulfanyl]phenyl] 2-methylprop-2-enethioate

C24H26O2S5 — CID 170191904

IUPACS-[3-[2-[2-[3-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylethylsulfanyl]ethylsulfanyl]phenyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)Sc1cccc(SCCSCCSc2cccc(SC(=O)C(=C)C)c2)c1
InChIInChI=1S/C24H26O2S5/c1-17(2)23(25)30-21-9-5-7-19(15-21)28-13-11-27-12-14-29-20-8-6-10-22(16-20)31-24(26)18(3)4/h5-10,15-16H,1,3,11-14H2,2,4H3
InChIKeyWZJQNHIGXOGMND-UHFFFAOYSA-N
MW506.81 g/mol
LogP7.69
Rot. Bonds12

About S-[3-[2-[2-[3-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylethylsulfanyl]ethylsulfanyl]phenyl] 2-methylprop-2-enethioate

S-[3-[2-[2-[3-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylethylsulfanyl]ethylsulfanyl]phenyl] 2-methylprop-2-enethioate (PubChem CID 170191904) has the molecular formula C24H26O2S5 and a molecular weight of 506.81 g/mol. Its IUPAC name is S-[3-[2-[2-[3-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylethylsulfanyl]ethylsulfanyl]phenyl] 2-methylprop-2-enethioate.

Molecular Properties

Compound NameS-[3-[2-[2-[3-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylethylsulfanyl]ethylsulfanyl]phenyl] 2-methylprop-2-enethioate
PubChem CID170191904
Molecular FormulaC24H26O2S5
Molecular Weight506.81 g/mol
Exact Mass506.05
IUPAC NameS-[3-[2-[2-[3-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylethylsulfanyl]ethylsulfanyl]phenyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)Sc1cccc(SCCSCCSc2cccc(SC(=O)C(=C)C)c2)c1
InChIInChI=1S/C24H26O2S5/c1-17(2)23(25)30-21-9-5-7-19(15-21)28-13-11-27-12-14-29-20-8-6-10-22(16-20)31-24(26)18(3)4/h5-10,15-16H,1,3,11-14H2,2,4H3
InChIKeyWZJQNHIGXOGMND-UHFFFAOYSA-N
XLogP7.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.81
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[3-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methylprop-2-enethioate
CID 23503949
2-[2-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]phenyl]sulfanylethylsulfanyl]ethanethiol
CID 155249081
1,3-bis(2-methylsulfanylethylsulfanyl)benzene
CID 174193646
3-(3-methylbut-3-enylsulfanyl)benzoic acid
CID 114471347
S-[[2-[[3-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]phenyl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
CID 22602081
1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]ethanone
CID 64661289
1-(3-butylsulfanylphenyl)ethanone
CID 64663308
2-[2-[4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]phenyl]sulfinylphenyl]sulfanylethylsulfanyl]ethyl 2-methylprop-2-enoate
CID 89252570
2-(2-phenylsulfanylethylsulfanyl)acetic acid
CID 61031331
3-phenylsulfanylpropyl 2-methylprop-2-enoate
CID 140680016
5-(3-bromophenyl)sulfanylpentan-2-one
CID 62804795
1-[3-(3-fluoropropylsulfanyl)phenyl]ethanone
CID 81114648

Frequently Asked Questions

What is the IUPAC name of S-[3-[2-[2-[3-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylethylsulfanyl]ethylsulfanyl]phenyl] 2-methylprop-2-enethioate?
The IUPAC name of S-[3-[2-[2-[3-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylethylsulfanyl]ethylsulfanyl]phenyl] 2-methylprop-2-enethioate (CID 170191904) is S-[3-[2-[2-[3-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylethylsulfanyl]ethylsulfanyl]phenyl] 2-methylprop-2-enethioate.
What is the SMILES notation for S-[3-[2-[2-[3-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylethylsulfanyl]ethylsulfanyl]phenyl] 2-methylprop-2-enethioate?
The canonical SMILES for S-[3-[2-[2-[3-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylethylsulfanyl]ethylsulfanyl]phenyl] 2-methylprop-2-enethioate is C=C(C)C(=O)Sc1cccc(SCCSCCSc2cccc(SC(=O)C(=C)C)c2)c1.
What is the InChIKey of S-[3-[2-[2-[3-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylethylsulfanyl]ethylsulfanyl]phenyl] 2-methylprop-2-enethioate?
The InChIKey is WZJQNHIGXOGMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O2S5/c1-17(2)23(25)30-21-9-5-7-19(15-21)28-13-11-27-12-14-29-20-8-6-10-22(16-20)31-24(26)18(3)4/h5-10,15-16H,1,3,11-14H2,2,4H3.
What are the key properties of S-[3-[2-[2-[3-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylethylsulfanyl]ethylsulfanyl]phenyl] 2-methylprop-2-enethioate?
S-[3-[2-[2-[3-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylethylsulfanyl]ethylsulfanyl]phenyl] 2-methylprop-2-enethioate has a molecular weight of 506.81 g/mol, XLogP of 7.69, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[2-[2-[3-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylethylsulfanyl]ethylsulfanyl]phenyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 170191904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).