(2-phenyl-1,3-dithiolan-4-yl)methylsulfanylmethyl 2-methylprop-2-enoate

C15H18O2S3 — CID 22670288

IUPAC(2-phenyl-1,3-dithiolan-4-yl)methylsulfanylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCSCC1CSC(c2ccccc2)S1
InChIInChI=1S/C15H18O2S3/c1-11(2)14(16)17-10-18-8-13-9-19-15(20-13)12-6-4-3-5-7-12/h3-7,13,15H,1,8-10H2,2H3
InChIKeyCHXRMCZOXAIIJK-UHFFFAOYSA-N
MW326.51 g/mol
LogP4.34
Rot. Bonds6

About (2-phenyl-1,3-dithiolan-4-yl)methylsulfanylmethyl 2-methylprop-2-enoate

(2-phenyl-1,3-dithiolan-4-yl)methylsulfanylmethyl 2-methylprop-2-enoate (PubChem CID 22670288) has the molecular formula C15H18O2S3 and a molecular weight of 326.51 g/mol. Its IUPAC name is (2-phenyl-1,3-dithiolan-4-yl)methylsulfanylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-phenyl-1,3-dithiolan-4-yl)methylsulfanylmethyl 2-methylprop-2-enoate
PubChem CID22670288
Molecular FormulaC15H18O2S3
Molecular Weight326.51 g/mol
Exact Mass326.05
IUPAC Name(2-phenyl-1,3-dithiolan-4-yl)methylsulfanylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCSCC1CSC(c2ccccc2)S1
InChIInChI=1S/C15H18O2S3/c1-11(2)14(16)17-10-18-8-13-9-19-15(20-13)12-6-4-3-5-7-12/h3-7,13,15H,1,8-10H2,2H3
InChIKeyCHXRMCZOXAIIJK-UHFFFAOYSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

S-[(2-naphthalen-1-yl-1,3-dithiolan-4-yl)methyl] 2-methylprop-2-enethioate
CID 22670273
S-[[2-[4-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
CID 22602261
S-[[2-(4-tert-butylphenyl)-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 22670216
[2-[3-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate
CID 22602293
[2-[[4-[[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]thiophen-3-yl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate
CID 22601966
[methoxy(diphenyl)silyl]methyl 2-methylprop-2-enoate
CID 66629625
(2-phenyl-2-phenylsulfanylethyl) 2-methylprop-2-enoate
CID 59781925
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
(5-methyl-2-phenyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate
CID 88985259
[2-[3-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methanol
CID 22602311
(2-ethylphenyl)methyl 2-methylprop-2-enoate
CID 22748890

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-dithiolan-4-yl)methylsulfanylmethyl 2-methylprop-2-enoate?
The IUPAC name of (2-phenyl-1,3-dithiolan-4-yl)methylsulfanylmethyl 2-methylprop-2-enoate (CID 22670288) is (2-phenyl-1,3-dithiolan-4-yl)methylsulfanylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for (2-phenyl-1,3-dithiolan-4-yl)methylsulfanylmethyl 2-methylprop-2-enoate?
The canonical SMILES for (2-phenyl-1,3-dithiolan-4-yl)methylsulfanylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCSCC1CSC(c2ccccc2)S1.
What is the InChIKey of (2-phenyl-1,3-dithiolan-4-yl)methylsulfanylmethyl 2-methylprop-2-enoate?
The InChIKey is CHXRMCZOXAIIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2S3/c1-11(2)14(16)17-10-18-8-13-9-19-15(20-13)12-6-4-3-5-7-12/h3-7,13,15H,1,8-10H2,2H3.
What are the key properties of (2-phenyl-1,3-dithiolan-4-yl)methylsulfanylmethyl 2-methylprop-2-enoate?
(2-phenyl-1,3-dithiolan-4-yl)methylsulfanylmethyl 2-methylprop-2-enoate has a molecular weight of 326.51 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-dithiolan-4-yl)methylsulfanylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 22670288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).