3-butylsulfanylhexyl 2-sulfanylacetate

C12H24O2S2 — CID 139697656

IUPAC3-butylsulfanylhexyl 2-sulfanylacetate
SMILESCCCCSC(CCC)CCOC(=O)CS
InChIInChI=1S/C12H24O2S2/c1-3-5-9-16-11(6-4-2)7-8-14-12(13)10-15/h11,15H,3-10H2,1-2H3
InChIKeyZGUWLAMWDOXTFW-UHFFFAOYSA-N
MW264.46 g/mol
LogP3.55
Rot. Bonds10

About 3-butylsulfanylhexyl 2-sulfanylacetate

3-butylsulfanylhexyl 2-sulfanylacetate (PubChem CID 139697656) has the molecular formula C12H24O2S2 and a molecular weight of 264.46 g/mol. Its IUPAC name is 3-butylsulfanylhexyl 2-sulfanylacetate.

Molecular Properties

Compound Name3-butylsulfanylhexyl 2-sulfanylacetate
PubChem CID139697656
Molecular FormulaC12H24O2S2
Molecular Weight264.46 g/mol
Exact Mass264.12
IUPAC Name3-butylsulfanylhexyl 2-sulfanylacetate
SMILESCCCCSC(CCC)CCOC(=O)CS
InChIInChI=1S/C12H24O2S2/c1-3-5-9-16-11(6-4-2)7-8-14-12(13)10-15/h11,15H,3-10H2,1-2H3
InChIKeyZGUWLAMWDOXTFW-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-butylsulfanylhexyl 2-sulfanylacetate 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

triacontyl 2-sulfanylacetate
CID 54050148
3-(disulfanyl)hexyl butanoate
CID 139761472
dibutyltin;bis(2-sulfanylethyl 2-sulfanylacetate)
CID 87537054
3,3-bis(sulfanyl)propyl 2-sulfanylacetate
CID 57040790
4-(2-sulfanylacetyl)oxybutyl 2-sulfanylacetate
CID 25040
6-(2-sulfanylacetyl)oxyoctyl 2-sulfanylacetate
CID 139697671
3-methylsulfanylhexyl 4-oxopentanoate
CID 175298420
tetrakis(butyl 2-sulfanylacetate);sulfanylidene(2-sulfanylidenestibanylethyl)stibane
CID 173428309
CID 173397805
CID 173397805
3-sulfanylhexyl octadecanoate
CID 91751397
dodecyl-dimethyl-[2-(2-sulfanylacetyl)oxyethyl]azanium
CID 102448520
6-methylheptyl 2-sulfanylacetate;neodymium
CID 174534335

Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanylhexyl 2-sulfanylacetate?
The IUPAC name of 3-butylsulfanylhexyl 2-sulfanylacetate (CID 139697656) is 3-butylsulfanylhexyl 2-sulfanylacetate.
What is the SMILES notation for 3-butylsulfanylhexyl 2-sulfanylacetate?
The canonical SMILES for 3-butylsulfanylhexyl 2-sulfanylacetate is CCCCSC(CCC)CCOC(=O)CS.
What is the InChIKey of 3-butylsulfanylhexyl 2-sulfanylacetate?
The InChIKey is ZGUWLAMWDOXTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2S2/c1-3-5-9-16-11(6-4-2)7-8-14-12(13)10-15/h11,15H,3-10H2,1-2H3.
What are the key properties of 3-butylsulfanylhexyl 2-sulfanylacetate?
3-butylsulfanylhexyl 2-sulfanylacetate has a molecular weight of 264.46 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanylhexyl 2-sulfanylacetate is sourced from PubChem (CID 139697656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).