S-[[2-[1-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate

C18H26O2S8 — CID 22602246

IUPACS-[[2-[1-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1CSC(CSC(C)SCC2SCC(CSC(=O)C=C)S2)S1
InChIInChI=1S/C18H26O2S8/c1-4-15(19)23-6-13-8-25-17(27-13)10-21-12(3)22-11-18-26-9-14(28-18)7-24-16(20)5-2/h4-5,12-14,17-18H,1-2,6-11H2,3H3
InChIKeyHOIKVQLRZNZRMG-UHFFFAOYSA-N
MW530.94 g/mol
LogP6.04
Rot. Bonds12

About S-[[2-[1-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate

S-[[2-[1-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate (PubChem CID 22602246) has the molecular formula C18H26O2S8 and a molecular weight of 530.94 g/mol. Its IUPAC name is S-[[2-[1-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[[2-[1-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
PubChem CID22602246
Molecular FormulaC18H26O2S8
Molecular Weight530.94 g/mol
Exact Mass529.97
IUPAC NameS-[[2-[1-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1CSC(CSC(C)SCC2SCC(CSC(=O)C=C)S2)S1
InChIInChI=1S/C18H26O2S8/c1-4-15(19)23-6-13-8-25-17(27-13)10-21-12(3)22-11-18-26-9-14(28-18)7-24-16(20)5-2/h4-5,12-14,17-18H,1-2,6-11H2,3H3
InChIKeyHOIKVQLRZNZRMG-UHFFFAOYSA-N
XLogP6.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.94
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze S-[[2-[1-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[[2-[1-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
The IUPAC name of S-[[2-[1-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate (CID 22602246) is S-[[2-[1-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate.
What is the SMILES notation for S-[[2-[1-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
The canonical SMILES for S-[[2-[1-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate is C=CC(=O)SCC1CSC(CSC(C)SCC2SCC(CSC(=O)C=C)S2)S1.
What is the InChIKey of S-[[2-[1-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
The InChIKey is HOIKVQLRZNZRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2S8/c1-4-15(19)23-6-13-8-25-17(27-13)10-21-12(3)22-11-18-26-9-14(28-18)7-24-16(20)5-2/h4-5,12-14,17-18H,1-2,6-11H2,3H3.
What are the key properties of S-[[2-[1-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
S-[[2-[1-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate has a molecular weight of 530.94 g/mol, XLogP of 6.04, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[2-[1-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate is sourced from PubChem (CID 22602246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).