O-(3-methylbutyl) octylsulfanylmethanethioate

C14H28OS2 — CID 139300843

IUPACO-(3-methylbutyl) octylsulfanylmethanethioate
SMILESCCCCCCCCSC(=S)OCCC(C)C
InChIInChI=1S/C14H28OS2/c1-4-5-6-7-8-9-12-17-14(16)15-11-10-13(2)3/h13H,4-12H2,1-3H3
InChIKeyTWXBQRXBOWQQCY-UHFFFAOYSA-N
MW276.51 g/mol
LogP5.43
Rot. Bonds10

About O-(3-methylbutyl) octylsulfanylmethanethioate

O-(3-methylbutyl) octylsulfanylmethanethioate (PubChem CID 139300843) has the molecular formula C14H28OS2 and a molecular weight of 276.51 g/mol. Its IUPAC name is O-(3-methylbutyl) octylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(3-methylbutyl) octylsulfanylmethanethioate
PubChem CID139300843
Molecular FormulaC14H28OS2
Molecular Weight276.51 g/mol
Exact Mass276.16
IUPAC NameO-(3-methylbutyl) octylsulfanylmethanethioate
SMILESCCCCCCCCSC(=S)OCCC(C)C
InChIInChI=1S/C14H28OS2/c1-4-5-6-7-8-9-12-17-14(16)15-11-10-13(2)3/h13H,4-12H2,1-3H3
InChIKeyTWXBQRXBOWQQCY-UHFFFAOYSA-N
XLogP5.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.51
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze O-(3-methylbutyl) octylsulfanylmethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

O-octyl octylsulfanylmethanethioate
CID 5142489
O-tridecyl tridecylsulfanylmethanethioate
CID 138471663
O-prop-2-enyl pentylsulfanylmethanethioate
CID 21278565
heptane;3-methylbutyl acetate
CID 89407384
heptyl carbamodithioate
CID 3738854
3-methylbutyl tetradecanoate;tetradecane
CID 174806569
3-methylbutyl nonadecanoate
CID 139899156
1-O-hexyl 3-O-(3-methylbutyl) propanedioate
CID 91703569
1-O-heptadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695965
1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695964
sodium;hydride;octyl carbamodithioate
CID 175140209
hydroxylamine;2-methylnonadecane
CID 87902402

Frequently Asked Questions

What is the IUPAC name of O-(3-methylbutyl) octylsulfanylmethanethioate?
The IUPAC name of O-(3-methylbutyl) octylsulfanylmethanethioate (CID 139300843) is O-(3-methylbutyl) octylsulfanylmethanethioate.
What is the SMILES notation for O-(3-methylbutyl) octylsulfanylmethanethioate?
The canonical SMILES for O-(3-methylbutyl) octylsulfanylmethanethioate is CCCCCCCCSC(=S)OCCC(C)C.
What is the InChIKey of O-(3-methylbutyl) octylsulfanylmethanethioate?
The InChIKey is TWXBQRXBOWQQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28OS2/c1-4-5-6-7-8-9-12-17-14(16)15-11-10-13(2)3/h13H,4-12H2,1-3H3.
What are the key properties of O-(3-methylbutyl) octylsulfanylmethanethioate?
O-(3-methylbutyl) octylsulfanylmethanethioate has a molecular weight of 276.51 g/mol, XLogP of 5.43, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(3-methylbutyl) octylsulfanylmethanethioate is sourced from PubChem (CID 139300843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).