S-[3-[1-(1,3-dithiolan-4-yl)propan-2-ylsulfanyl]propyl] 2-methylprop-2-enethioate

C13H22OS4 — CID 22670092

IUPACS-[3-[1-(1,3-dithiolan-4-yl)propan-2-ylsulfanyl]propyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCCCSC(C)CC1CSCS1
InChIInChI=1S/C13H22OS4/c1-10(2)13(14)17-6-4-5-16-11(3)7-12-8-15-9-18-12/h11-12H,1,4-9H2,2-3H3
InChIKeyQKRDCGOUMFZCTQ-UHFFFAOYSA-N
MW322.59 g/mol
LogP4.53
Rot. Bonds8

About S-[3-[1-(1,3-dithiolan-4-yl)propan-2-ylsulfanyl]propyl] 2-methylprop-2-enethioate

S-[3-[1-(1,3-dithiolan-4-yl)propan-2-ylsulfanyl]propyl] 2-methylprop-2-enethioate (PubChem CID 22670092) has the molecular formula C13H22OS4 and a molecular weight of 322.59 g/mol. Its IUPAC name is S-[3-[1-(1,3-dithiolan-4-yl)propan-2-ylsulfanyl]propyl] 2-methylprop-2-enethioate.

Molecular Properties

Compound NameS-[3-[1-(1,3-dithiolan-4-yl)propan-2-ylsulfanyl]propyl] 2-methylprop-2-enethioate
PubChem CID22670092
Molecular FormulaC13H22OS4
Molecular Weight322.59 g/mol
Exact Mass322.06
IUPAC NameS-[3-[1-(1,3-dithiolan-4-yl)propan-2-ylsulfanyl]propyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCCCSC(C)CC1CSCS1
InChIInChI=1S/C13H22OS4/c1-10(2)13(14)17-6-4-5-16-11(3)7-12-8-15-9-18-12/h11-12H,1,4-9H2,2-3H3
InChIKeyQKRDCGOUMFZCTQ-UHFFFAOYSA-N
XLogP4.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.59
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propan-2-yl] 2-methylprop-2-enethioate
CID 22670182
S-[3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate
CID 18991460
S-[2-[3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propylsulfanyl]ethyl] 2-methylprop-2-enethioate
CID 15218572
S-[1-[3-(1,3-dithiolan-4-yl)propylsulfanyl]propan-2-yl] prop-2-enethioate
CID 22670100
ethane-1,2-diol;S-[2-(2-methylprop-2-enoylsulfanyl)ethyl] 2-methylprop-2-enethioate
CID 87484627
S-[[5-(propanoylsulfanylmethyl)-1,4-dithian-2-yl]methyl] 2-methylprop-2-enethioate
CID 163685934
S-[3-(1,3-dithiolan-4-yl)propylsulfanylmethyl] prop-2-enethioate
CID 22670176
S-[[2-[5-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]pentylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
CID 22602208
S-[2-[2-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethoxy]ethyl] 2-methylpropanethioate
CID 122646510
2-(2-methylprop-2-enoylsulfanyl)ethylsulfanylphosphonic acid
CID 90306673
S-[[2-[[2-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
CID 22602278
S-[[2-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
CID 22929134

Frequently Asked Questions

What is the IUPAC name of S-[3-[1-(1,3-dithiolan-4-yl)propan-2-ylsulfanyl]propyl] 2-methylprop-2-enethioate?
The IUPAC name of S-[3-[1-(1,3-dithiolan-4-yl)propan-2-ylsulfanyl]propyl] 2-methylprop-2-enethioate (CID 22670092) is S-[3-[1-(1,3-dithiolan-4-yl)propan-2-ylsulfanyl]propyl] 2-methylprop-2-enethioate.
What is the SMILES notation for S-[3-[1-(1,3-dithiolan-4-yl)propan-2-ylsulfanyl]propyl] 2-methylprop-2-enethioate?
The canonical SMILES for S-[3-[1-(1,3-dithiolan-4-yl)propan-2-ylsulfanyl]propyl] 2-methylprop-2-enethioate is C=C(C)C(=O)SCCCSC(C)CC1CSCS1.
What is the InChIKey of S-[3-[1-(1,3-dithiolan-4-yl)propan-2-ylsulfanyl]propyl] 2-methylprop-2-enethioate?
The InChIKey is QKRDCGOUMFZCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS4/c1-10(2)13(14)17-6-4-5-16-11(3)7-12-8-15-9-18-12/h11-12H,1,4-9H2,2-3H3.
What are the key properties of S-[3-[1-(1,3-dithiolan-4-yl)propan-2-ylsulfanyl]propyl] 2-methylprop-2-enethioate?
S-[3-[1-(1,3-dithiolan-4-yl)propan-2-ylsulfanyl]propyl] 2-methylprop-2-enethioate has a molecular weight of 322.59 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[1-(1,3-dithiolan-4-yl)propan-2-ylsulfanyl]propyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 22670092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).