decyl prop-2-ynyl sulfite

C13H24O3S — CID 98531560

IUPACdecyl prop-2-ynyl sulfite
SMILESC#CCO[S@@](=O)OCCCCCCCCCC
InChIInChI=1S/C13H24O3S/c1-3-5-6-7-8-9-10-11-13-16-17(14)15-12-4-2/h2H,3,5-13H2,1H3/t17-/m1/s1
InChIKeyWBQWMTLXVMQEDS-QGZVFWFLSA-N
MW260.40 g/mol
LogP3.37
Rot. Bonds12

About decyl prop-2-ynyl sulfite

decyl prop-2-ynyl sulfite (PubChem CID 98531560) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is decyl prop-2-ynyl sulfite.

Molecular Properties

Compound Namedecyl prop-2-ynyl sulfite
PubChem CID98531560
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Namedecyl prop-2-ynyl sulfite
SMILESC#CCO[S@@](=O)OCCCCCCCCCC
InChIInChI=1S/C13H24O3S/c1-3-5-6-7-8-9-10-11-13-16-17(14)15-12-4-2/h2H,3,5-13H2,1H3/t17-/m1/s1
InChIKeyWBQWMTLXVMQEDS-QGZVFWFLSA-N
XLogP3.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze decyl prop-2-ynyl sulfite 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

pentadecyl pentyl sulfite
CID 6421054
pentyl undecyl sulfite
CID 6421050
butyl tetradecyl sulfite
CID 6420804
butyl pentyl sulfite
CID 6420768
ethyl hexyl sulfite
CID 87282770
chloro octyl sulfite
CID 19822778
(4-methoxy-2-methylbutyl) undecyl sulfite
CID 6421838
nonadecyl hydrogen sulfite
CID 57310669
heptadecyl hydrogen sulfite
CID 57062838
1-(prop-2-ynoxymethoxy)decane
CID 156529651
hexyl prop-2-ynyl carbonate
CID 22074798
methane;octyl sulfite
CID 159287523

Frequently Asked Questions

What is the IUPAC name of decyl prop-2-ynyl sulfite?
The IUPAC name of decyl prop-2-ynyl sulfite (CID 98531560) is decyl prop-2-ynyl sulfite.
What is the SMILES notation for decyl prop-2-ynyl sulfite?
The canonical SMILES for decyl prop-2-ynyl sulfite is C#CCO[S@@](=O)OCCCCCCCCCC.
What is the InChIKey of decyl prop-2-ynyl sulfite?
The InChIKey is WBQWMTLXVMQEDS-QGZVFWFLSA-N. The full InChI is InChI=1S/C13H24O3S/c1-3-5-6-7-8-9-10-11-13-16-17(14)15-12-4-2/h2H,3,5-13H2,1H3/t17-/m1/s1.
What are the key properties of decyl prop-2-ynyl sulfite?
decyl prop-2-ynyl sulfite has a molecular weight of 260.40 g/mol, XLogP of 3.37, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl prop-2-ynyl sulfite is sourced from PubChem (CID 98531560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).