[1-[[2,5-dimethyl-5-[(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-yl] prop-2-enoate

C32H40O4S6 — CID 23389570

IUPAC[1-[[2,5-dimethyl-5-[(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(CSCC1(C)CSC(C)(CSCC(CSc2ccccc2)OC(=O)C=C)CS1)CSc1ccccc1
InChIInChI=1S/C32H40O4S6/c1-5-29(33)35-25(19-39-27-13-9-7-10-14-27)17-37-21-31(3)23-42-32(4,24-41-31)22-38-18-26(36-30(34)6-2)20-40-28-15-11-8-12-16-28/h5-16,25-26H,1-2,17-24H2,3-4H3
InChIKeyDHRLGDZDMAMTSQ-UHFFFAOYSA-N
MW681.07 g/mol
LogP8.23
Rot. Bonds18

About [1-[[2,5-dimethyl-5-[(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-yl] prop-2-enoate

[1-[[2,5-dimethyl-5-[(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-yl] prop-2-enoate (PubChem CID 23389570) has the molecular formula C32H40O4S6 and a molecular weight of 681.07 g/mol. Its IUPAC name is [1-[[2,5-dimethyl-5-[(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-[[2,5-dimethyl-5-[(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-yl] prop-2-enoate
PubChem CID23389570
Molecular FormulaC32H40O4S6
Molecular Weight681.07 g/mol
Exact Mass680.13
IUPAC Name[1-[[2,5-dimethyl-5-[(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(CSCC1(C)CSC(C)(CSCC(CSc2ccccc2)OC(=O)C=C)CS1)CSc1ccccc1
InChIInChI=1S/C32H40O4S6/c1-5-29(33)35-25(19-39-27-13-9-7-10-14-27)17-37-21-31(3)23-42-32(4,24-41-31)22-38-18-26(36-30(34)6-2)20-40-28-15-11-8-12-16-28/h5-16,25-26H,1-2,17-24H2,3-4H3
InChIKeyDHRLGDZDMAMTSQ-UHFFFAOYSA-N
XLogP8.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.07
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [1-[[2,5-dimethyl-5-[(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-yl] prop-2-enoate with MolForge

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Related Compounds

methyl (E,4R)-4-(2-phenylsulfanylpropanoyloxy)hept-2-enoate
CID 10426285
methyl (E,4R)-3-methyl-4-(2-phenylsulfanylacetyl)oxypent-2-enoate
CID 11119956
methyl (E,4R)-4-(2-phenylsulfanylacetyl)oxyhept-2-enoate
CID 11209033
2-[4-[4-[2-(2-Methylprop-2-enoyloxy)ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethyl 2-methylprop-2-enoate
CID 19777098
4-[4-[4-[4-(2-Methylprop-2-enoyloxy)butylsulfanyl]phenyl]sulfanylphenyl]sulfanylbutyl 2-methylprop-2-enoate
CID 21014733
2-[2-(2-Prop-2-enoyloxyethylsulfanyl)phenyl]sulfanylethyl prop-2-enoate
CID 22620927
1,3-Bis(2-(phenylthio)ethylthio)propan-2-yl acrylate
CID 23070525
1,3-Bis(phenylsulfanyl)propan-2-YL prop-2-enoate
CID 23070534
[1-(4-Methylsulfanylphenyl)sulfanyl-3-[2-[3-(4-methylsulfanylphenyl)sulfanyl-2-prop-2-enoyloxypropoxy]ethoxy]propan-2-yl] prop-2-enoate
CID 23389712
[1-Phenylsulfanyl-3-[2-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)ethoxy]ethoxy]propan-2-yl] prop-2-enoate
CID 23389750
[1-Phenylsulfanyl-3-[2-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylethylsulfanyl]ethylsulfanyl]propan-2-yl] prop-2-enoate
CID 23389751
[1-Phenylsulfanyl-3-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylethylsulfanyl]propan-2-yl] prop-2-enoate
CID 23389752

Frequently Asked Questions

What is the IUPAC name of [1-[[2,5-dimethyl-5-[(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-yl] prop-2-enoate?
The IUPAC name of [1-[[2,5-dimethyl-5-[(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-yl] prop-2-enoate (CID 23389570) is [1-[[2,5-dimethyl-5-[(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-yl] prop-2-enoate.
What is the SMILES notation for [1-[[2,5-dimethyl-5-[(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-yl] prop-2-enoate?
The canonical SMILES for [1-[[2,5-dimethyl-5-[(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-yl] prop-2-enoate is C=CC(=O)OC(CSCC1(C)CSC(C)(CSCC(CSc2ccccc2)OC(=O)C=C)CS1)CSc1ccccc1.
What is the InChIKey of [1-[[2,5-dimethyl-5-[(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-yl] prop-2-enoate?
The InChIKey is DHRLGDZDMAMTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O4S6/c1-5-29(33)35-25(19-39-27-13-9-7-10-14-27)17-37-21-31(3)23-42-32(4,24-41-31)22-38-18-26(36-30(34)6-2)20-40-28-15-11-8-12-16-28/h5-16,25-26H,1-2,17-24H2,3-4H3.
What are the key properties of [1-[[2,5-dimethyl-5-[(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-yl] prop-2-enoate?
[1-[[2,5-dimethyl-5-[(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-yl] prop-2-enoate has a molecular weight of 681.07 g/mol, XLogP of 8.23, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2,5-dimethyl-5-[(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-yl] prop-2-enoate is sourced from PubChem (CID 23389570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).