O-prop-2-enyl butylsulfanylmethanethioate

C8H14OS2 — CID 13277707

IUPACO-prop-2-enyl butylsulfanylmethanethioate
SMILESC=CCOC(=S)SCCCC
InChIInChI=1S/C8H14OS2/c1-3-5-7-11-8(10)9-6-4-2/h4H,2-3,5-7H2,1H3
InChIKeyDMJKMHVRBKQWNX-UHFFFAOYSA-N
MW190.33 g/mol
LogP3.01
Rot. Bonds5

About O-prop-2-enyl butylsulfanylmethanethioate

O-prop-2-enyl butylsulfanylmethanethioate (PubChem CID 13277707) has the molecular formula C8H14OS2 and a molecular weight of 190.33 g/mol. Its IUPAC name is O-prop-2-enyl butylsulfanylmethanethioate.

Molecular Properties

Compound NameO-prop-2-enyl butylsulfanylmethanethioate
PubChem CID13277707
Molecular FormulaC8H14OS2
Molecular Weight190.33 g/mol
Exact Mass190.05
IUPAC NameO-prop-2-enyl butylsulfanylmethanethioate
SMILESC=CCOC(=S)SCCCC
InChIInChI=1S/C8H14OS2/c1-3-5-7-11-8(10)9-6-4-2/h4H,2-3,5-7H2,1H3
InChIKeyDMJKMHVRBKQWNX-UHFFFAOYSA-N
XLogP3.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.33
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-Ethyl s-prop-2-en-1-yl carbonodithioate
CID 234030
O-prop-2-enyl methylsulfanylmethanethioate
CID 13928464
Carbonodithioic acid, O-butyl S-2-propenyl ester
CID 44150091
O-prop-2-enyl prop-2-enylsulfanylmethanethioate
CID 88030236
Methallyl butyl xanthate
CID 129823620
(2Z)-2-(methoxymethyl)-5,6,7,8-tetrahydro-1,4-dithiocine
CID 134998773
6-[(E)-3-methoxyprop-1-enyl]sulfanylhexane-1-thiol
CID 176422603
6-[(Z)-3-methoxyprop-1-enyl]sulfanylhexane-1-thiol
CID 176422604
2-Propenyl 2,3-bis-(methylthio)propyl ether
CID 524110
O-prop-2-enyl ethylsulfanylmethanethioate
CID 14324991
3-Methoxy-3-methylsulfanylprop-1-ene
CID 18720097
1-[(E)-3-methoxyprop-1-enyl]sulfanylhexane
CID 19843653

Frequently Asked Questions

What is the IUPAC name of O-prop-2-enyl butylsulfanylmethanethioate?
The IUPAC name of O-prop-2-enyl butylsulfanylmethanethioate (CID 13277707) is O-prop-2-enyl butylsulfanylmethanethioate.
What is the SMILES notation for O-prop-2-enyl butylsulfanylmethanethioate?
The canonical SMILES for O-prop-2-enyl butylsulfanylmethanethioate is C=CCOC(=S)SCCCC.
What is the InChIKey of O-prop-2-enyl butylsulfanylmethanethioate?
The InChIKey is DMJKMHVRBKQWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS2/c1-3-5-7-11-8(10)9-6-4-2/h4H,2-3,5-7H2,1H3.
What are the key properties of O-prop-2-enyl butylsulfanylmethanethioate?
O-prop-2-enyl butylsulfanylmethanethioate has a molecular weight of 190.33 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-prop-2-enyl butylsulfanylmethanethioate is sourced from PubChem (CID 13277707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).