2-butylsulfanylethanethiol;hex-3-ene-1-thiol

C12H26S3 — CID 54089950

IUPAC2-butylsulfanylethanethiol;hex-3-ene-1-thiol
SMILESCCC=CCCS.CCCCSCCS
InChIInChI=1S/C6H14S2.C6H12S/c1-2-3-5-8-6-4-7;1-2-3-4-5-6-7/h7H,2-6H2,1H3;3-4,7H,2,5-6H2,1H3
InChIKeyMTDJDEDLRHTUQJ-UHFFFAOYSA-N
MW266.54 g/mol
LogP4.72
Rot. Bonds8

About 2-butylsulfanylethanethiol;hex-3-ene-1-thiol

2-butylsulfanylethanethiol;hex-3-ene-1-thiol (PubChem CID 54089950) has the molecular formula C12H26S3 and a molecular weight of 266.54 g/mol. Its IUPAC name is 2-butylsulfanylethanethiol;hex-3-ene-1-thiol.

Molecular Properties

Compound Name2-butylsulfanylethanethiol;hex-3-ene-1-thiol
PubChem CID54089950
Molecular FormulaC12H26S3
Molecular Weight266.54 g/mol
Exact Mass266.12
IUPAC Name2-butylsulfanylethanethiol;hex-3-ene-1-thiol
SMILESCCC=CCCS.CCCCSCCS
InChIInChI=1S/C6H14S2.C6H12S/c1-2-3-5-8-6-4-7;1-2-3-4-5-6-7/h7H,2-6H2,1H3;3-4,7H,2,5-6H2,1H3
InChIKeyMTDJDEDLRHTUQJ-UHFFFAOYSA-N
XLogP4.72
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.54
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butylsulfanylethanethiol
CID 3613970
2-dodecylsulfanylethanethiol
CID 19846581
tris(2-dodecylsulfanylethanethiol);stibane
CID 173397568
3-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]propane-1-thiol
CID 139816250
1-butylsulfanylbutane;hydroiodide
CID 160789075
CID 88794374
CID 88794374
(E)-non-3-ene
CID 5364445
9-pentylsulfanylnonane-1-thiol
CID 107766456
2-[4,4-bis[3-(2-sulfanylethylsulfanyl)propyl]decylsulfanyl]ethanethiol
CID 167690782
2-(2-sulfanylethylsulfanyl)ethanethiol
CID 89313137
(E)-nonacos-3-ene
CID 22172230
(E)-heptadec-3-ene
CID 5352250

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanylethanethiol;hex-3-ene-1-thiol?
The IUPAC name of 2-butylsulfanylethanethiol;hex-3-ene-1-thiol (CID 54089950) is 2-butylsulfanylethanethiol;hex-3-ene-1-thiol.
What is the SMILES notation for 2-butylsulfanylethanethiol;hex-3-ene-1-thiol?
The canonical SMILES for 2-butylsulfanylethanethiol;hex-3-ene-1-thiol is CCC=CCCS.CCCCSCCS.
What is the InChIKey of 2-butylsulfanylethanethiol;hex-3-ene-1-thiol?
The InChIKey is MTDJDEDLRHTUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14S2.C6H12S/c1-2-3-5-8-6-4-7;1-2-3-4-5-6-7/h7H,2-6H2,1H3;3-4,7H,2,5-6H2,1H3.
What are the key properties of 2-butylsulfanylethanethiol;hex-3-ene-1-thiol?
2-butylsulfanylethanethiol;hex-3-ene-1-thiol has a molecular weight of 266.54 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanylethanethiol;hex-3-ene-1-thiol is sourced from PubChem (CID 54089950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).