O-tridec-12-en-3-yl 2-methylpropanethioate

C17H32OS — CID 56982072

IUPACO-tridec-12-en-3-yl 2-methylpropanethioate
SMILESC=CCCCCCCCCC(CC)OC(=S)C(C)C
InChIInChI=1S/C17H32OS/c1-5-7-8-9-10-11-12-13-14-16(6-2)18-17(19)15(3)4/h5,15-16H,1,6-14H2,2-4H3
InChIKeyFSBQWFLYWUHIPY-UHFFFAOYSA-N
MW284.51 g/mol
LogP6.07
Rot. Bonds12

About O-tridec-12-en-3-yl 2-methylpropanethioate

O-tridec-12-en-3-yl 2-methylpropanethioate (PubChem CID 56982072) has the molecular formula C17H32OS and a molecular weight of 284.51 g/mol. Its IUPAC name is O-tridec-12-en-3-yl 2-methylpropanethioate.

Molecular Properties

Compound NameO-tridec-12-en-3-yl 2-methylpropanethioate
PubChem CID56982072
Molecular FormulaC17H32OS
Molecular Weight284.51 g/mol
Exact Mass284.22
IUPAC NameO-tridec-12-en-3-yl 2-methylpropanethioate
SMILESC=CCCCCCCCCC(CC)OC(=S)C(C)C
InChIInChI=1S/C17H32OS/c1-5-7-8-9-10-11-12-13-14-16(6-2)18-17(19)15(3)4/h5,15-16H,1,6-14H2,2-4H3
InChIKeyFSBQWFLYWUHIPY-UHFFFAOYSA-N
XLogP6.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.51
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

7-methoxynon-1-ene
CID 91435315
dec-9-en-3-yl nonanoate
CID 173316270
nonacosa-1,28-dien-15-yl acetate
CID 101064980
11-methyltridec-1-ene
CID 528465
14-methylhexadec-1-ene
CID 86185732
O-heptadec-1-en-6-yl methylsulfanylmethanethioate
CID 16741421
25-methylhexacos-1-ene
CID 141407501
26-methylheptacos-1-ene
CID 154926473
(2S)-2-ethylundec-10-en-1-ol
CID 170849034
3-methylpentadec-14-en-5-ol
CID 10823994
8-methylnonadec-1-ene
CID 90877384
4-dodeca-1,11-dien-4-yloxydodeca-1,11-diene
CID 88718946

Frequently Asked Questions

What is the IUPAC name of O-tridec-12-en-3-yl 2-methylpropanethioate?
The IUPAC name of O-tridec-12-en-3-yl 2-methylpropanethioate (CID 56982072) is O-tridec-12-en-3-yl 2-methylpropanethioate.
What is the SMILES notation for O-tridec-12-en-3-yl 2-methylpropanethioate?
The canonical SMILES for O-tridec-12-en-3-yl 2-methylpropanethioate is C=CCCCCCCCCC(CC)OC(=S)C(C)C.
What is the InChIKey of O-tridec-12-en-3-yl 2-methylpropanethioate?
The InChIKey is FSBQWFLYWUHIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32OS/c1-5-7-8-9-10-11-12-13-14-16(6-2)18-17(19)15(3)4/h5,15-16H,1,6-14H2,2-4H3.
What are the key properties of O-tridec-12-en-3-yl 2-methylpropanethioate?
O-tridec-12-en-3-yl 2-methylpropanethioate has a molecular weight of 284.51 g/mol, XLogP of 6.07, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-tridec-12-en-3-yl 2-methylpropanethioate is sourced from PubChem (CID 56982072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).