O-(2-butoxyethyl) prop-2-enylsulfanylmethanethioate

C10H18O2S2 — CID 175159807

IUPACO-(2-butoxyethyl) prop-2-enylsulfanylmethanethioate
SMILESC=CCSC(=S)OCCOCCCC
InChIInChI=1S/C10H18O2S2/c1-3-5-6-11-7-8-12-10(13)14-9-4-2/h4H,2-3,5-9H2,1H3
InChIKeyDUGJYOHFRPZFSK-UHFFFAOYSA-N
MW234.39 g/mol
LogP3.02
Rot. Bonds8

About O-(2-butoxyethyl) prop-2-enylsulfanylmethanethioate

O-(2-butoxyethyl) prop-2-enylsulfanylmethanethioate (PubChem CID 175159807) has the molecular formula C10H18O2S2 and a molecular weight of 234.39 g/mol. Its IUPAC name is O-(2-butoxyethyl) prop-2-enylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(2-butoxyethyl) prop-2-enylsulfanylmethanethioate
PubChem CID175159807
Molecular FormulaC10H18O2S2
Molecular Weight234.39 g/mol
Exact Mass234.07
IUPAC NameO-(2-butoxyethyl) prop-2-enylsulfanylmethanethioate
SMILESC=CCSC(=S)OCCOCCCC
InChIInChI=1S/C10H18O2S2/c1-3-5-6-11-7-8-12-10(13)14-9-4-2/h4H,2-3,5-9H2,1H3
InChIKeyDUGJYOHFRPZFSK-UHFFFAOYSA-N
XLogP3.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-prop-2-enyl pentylsulfanylmethanethioate
CID 21278565
2-butoxyethoxymethanol
CID 3019577
bis[2-(2-butoxyethoxy)ethyl] oxalate
CID 3521781
2-butoxyethanethioamide
CID 43267695
CID 54759029
CID 54759029
2-butoxy-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 106427700
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl hydrogen carbonate
CID 87841701
2-(2-butoxyethoxy)ethyl acetate;2-butoxyethyl acetate
CID 158130160
2-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl acetate
CID 6428192
2-docosoxyethyl prop-2-enoate
CID 87118947
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 11083788
bis(2-butoxyethyl) 2-methylidenepropanedioate
CID 156690471

Frequently Asked Questions

What is the IUPAC name of O-(2-butoxyethyl) prop-2-enylsulfanylmethanethioate?
The IUPAC name of O-(2-butoxyethyl) prop-2-enylsulfanylmethanethioate (CID 175159807) is O-(2-butoxyethyl) prop-2-enylsulfanylmethanethioate.
What is the SMILES notation for O-(2-butoxyethyl) prop-2-enylsulfanylmethanethioate?
The canonical SMILES for O-(2-butoxyethyl) prop-2-enylsulfanylmethanethioate is C=CCSC(=S)OCCOCCCC.
What is the InChIKey of O-(2-butoxyethyl) prop-2-enylsulfanylmethanethioate?
The InChIKey is DUGJYOHFRPZFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S2/c1-3-5-6-11-7-8-12-10(13)14-9-4-2/h4H,2-3,5-9H2,1H3.
What are the key properties of O-(2-butoxyethyl) prop-2-enylsulfanylmethanethioate?
O-(2-butoxyethyl) prop-2-enylsulfanylmethanethioate has a molecular weight of 234.39 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-butoxyethyl) prop-2-enylsulfanylmethanethioate is sourced from PubChem (CID 175159807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).