methane;S-[(4-methyl-1,3-dithiolan-2-yl)methyl] 2-methylprop-2-enethioate

C10H18OS3 — CID 157209038

IUPACmethane;S-[(4-methyl-1,3-dithiolan-2-yl)methyl] 2-methylprop-2-enethioate
SMILESC.C=C(C)C(=O)SCC1SCC(C)S1
InChIInChI=1S/C9H14OS3.CH4/c1-6(2)9(10)12-5-8-11-4-7(3)13-8;/h7-8H,1,4-5H2,2-3H3;1H4
InChIKeyARRJFGJVOUWFSX-UHFFFAOYSA-N
MW250.45 g/mol
LogP3.65
Rot. Bonds3

About methane;S-[(4-methyl-1,3-dithiolan-2-yl)methyl] 2-methylprop-2-enethioate

methane;S-[(4-methyl-1,3-dithiolan-2-yl)methyl] 2-methylprop-2-enethioate (PubChem CID 157209038) has the molecular formula C10H18OS3 and a molecular weight of 250.45 g/mol. Its IUPAC name is methane;S-[(4-methyl-1,3-dithiolan-2-yl)methyl] 2-methylprop-2-enethioate.

Molecular Properties

Compound Namemethane;S-[(4-methyl-1,3-dithiolan-2-yl)methyl] 2-methylprop-2-enethioate
PubChem CID157209038
Molecular FormulaC10H18OS3
Molecular Weight250.45 g/mol
Exact Mass250.05
IUPAC Namemethane;S-[(4-methyl-1,3-dithiolan-2-yl)methyl] 2-methylprop-2-enethioate
SMILESC.C=C(C)C(=O)SCC1SCC(C)S1
InChIInChI=1S/C9H14OS3.CH4/c1-6(2)9(10)12-5-8-11-4-7(3)13-8;/h7-8H,1,4-5H2,2-3H3;1H4
InChIKeyARRJFGJVOUWFSX-UHFFFAOYSA-N
XLogP3.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.45
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[[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
(4-methyl-1,3-dithiolan-2-yl)methyl 2-methylprop-2-enoate
CID 20591145
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
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
S-[[5-(propanoylsulfanylmethyl)-1,4-dithian-2-yl]methyl] 2-methylprop-2-enethioate
CID 163685934
S-[1-[2-[[4-[1-(2-methylprop-2-enoylsulfanyl)ethyl]-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethyl] 2-methylprop-2-enethioate
CID 22602317
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-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]-methylsulfanylmethyl]phenyl]-methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
CID 87796490
S-[(2-naphthalen-1-yl-1,3-dithiolan-4-yl)methyl] 2-methylprop-2-enethioate
CID 22670273
ethane-1,2-diol;S-[2-(2-methylprop-2-enoylsulfanyl)ethyl] 2-methylprop-2-enethioate
CID 87484627
4-methyl-2-pentyl-1,3-dithiolane
CID 87588710

Frequently Asked Questions

What is the IUPAC name of methane;S-[(4-methyl-1,3-dithiolan-2-yl)methyl] 2-methylprop-2-enethioate?
The IUPAC name of methane;S-[(4-methyl-1,3-dithiolan-2-yl)methyl] 2-methylprop-2-enethioate (CID 157209038) is methane;S-[(4-methyl-1,3-dithiolan-2-yl)methyl] 2-methylprop-2-enethioate.
What is the SMILES notation for methane;S-[(4-methyl-1,3-dithiolan-2-yl)methyl] 2-methylprop-2-enethioate?
The canonical SMILES for methane;S-[(4-methyl-1,3-dithiolan-2-yl)methyl] 2-methylprop-2-enethioate is C.C=C(C)C(=O)SCC1SCC(C)S1.
What is the InChIKey of methane;S-[(4-methyl-1,3-dithiolan-2-yl)methyl] 2-methylprop-2-enethioate?
The InChIKey is ARRJFGJVOUWFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS3.CH4/c1-6(2)9(10)12-5-8-11-4-7(3)13-8;/h7-8H,1,4-5H2,2-3H3;1H4.
What are the key properties of methane;S-[(4-methyl-1,3-dithiolan-2-yl)methyl] 2-methylprop-2-enethioate?
methane;S-[(4-methyl-1,3-dithiolan-2-yl)methyl] 2-methylprop-2-enethioate has a molecular weight of 250.45 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;S-[(4-methyl-1,3-dithiolan-2-yl)methyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 157209038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).