O-hexan-2-yl octanethioate

C14H28OS — CID 90473482

IUPACO-hexan-2-yl octanethioate
SMILESCCCCCCCC(=S)OC(C)CCCC
InChIInChI=1S/C14H28OS/c1-4-6-8-9-10-12-14(16)15-13(3)11-7-5-2/h13H,4-12H2,1-3H3
InChIKeySOGISJHMSWSQBK-UHFFFAOYSA-N
MW244.44 g/mol
LogP5.27
Rot. Bonds10

About O-hexan-2-yl octanethioate

O-hexan-2-yl octanethioate (PubChem CID 90473482) has the molecular formula C14H28OS and a molecular weight of 244.44 g/mol. Its IUPAC name is O-hexan-2-yl octanethioate.

Molecular Properties

Compound NameO-hexan-2-yl octanethioate
PubChem CID90473482
Molecular FormulaC14H28OS
Molecular Weight244.44 g/mol
Exact Mass244.19
IUPAC NameO-hexan-2-yl octanethioate
SMILESCCCCCCCC(=S)OC(C)CCCC
InChIInChI=1S/C14H28OS/c1-4-6-8-9-10-12-14(16)15-13(3)11-7-5-2/h13H,4-12H2,1-3H3
InChIKeySOGISJHMSWSQBK-UHFFFAOYSA-N
XLogP5.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.44
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

O-(1-aminopropan-2-yl) hexadecanethioate
CID 87966960
CID 165051980
CID 165051980
henicosan-2-yl hexadecanoate
CID 87097147
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
heptadecan-2-yl tetradecanoate
CID 54293612
octatriacontan-2-yl dodecanoate
CID 174214599
O-octan-2-yl N,N-dimethylcarbamothioate
CID 134886778
O-[2,3-di(hexadecanethioyloxy)propyl] hexadecanethioate
CID 11766104
O-nonan-2-yl N-methylcarbamothioate
CID 3037376
6-butyldodecan-2-yl octanoate
CID 174595490
1-O-dodecyl 6-O-hexan-2-yl hexanedioate
CID 91714154

Frequently Asked Questions

What is the IUPAC name of O-hexan-2-yl octanethioate?
The IUPAC name of O-hexan-2-yl octanethioate (CID 90473482) is O-hexan-2-yl octanethioate.
What is the SMILES notation for O-hexan-2-yl octanethioate?
The canonical SMILES for O-hexan-2-yl octanethioate is CCCCCCCC(=S)OC(C)CCCC.
What is the InChIKey of O-hexan-2-yl octanethioate?
The InChIKey is SOGISJHMSWSQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28OS/c1-4-6-8-9-10-12-14(16)15-13(3)11-7-5-2/h13H,4-12H2,1-3H3.
What are the key properties of O-hexan-2-yl octanethioate?
O-hexan-2-yl octanethioate has a molecular weight of 244.44 g/mol, XLogP of 5.27, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-hexan-2-yl octanethioate is sourced from PubChem (CID 90473482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).