2-ethylsulfonylhexane-3-thiol

C8H18O2S2 — CID 91271388

IUPAC2-ethylsulfonylhexane-3-thiol
SMILESCCCC(S)C(C)S(=O)(=O)CC
InChIInChI=1S/C8H18O2S2/c1-4-6-8(11)7(3)12(9,10)5-2/h7-8,11H,4-6H2,1-3H3
InChIKeyWQNQYOFBVWDFFN-UHFFFAOYSA-N
MW210.36 g/mol
LogP1.91
Rot. Bonds5

About 2-ethylsulfonylhexane-3-thiol

2-ethylsulfonylhexane-3-thiol (PubChem CID 91271388) has the molecular formula C8H18O2S2 and a molecular weight of 210.36 g/mol. Its IUPAC name is 2-ethylsulfonylhexane-3-thiol.

Molecular Properties

Compound Name2-ethylsulfonylhexane-3-thiol
PubChem CID91271388
Molecular FormulaC8H18O2S2
Molecular Weight210.36 g/mol
Exact Mass210.07
IUPAC Name2-ethylsulfonylhexane-3-thiol
SMILESCCCC(S)C(C)S(=O)(=O)CC
InChIInChI=1S/C8H18O2S2/c1-4-6-8(11)7(3)12(9,10)5-2/h7-8,11H,4-6H2,1-3H3
InChIKeyWQNQYOFBVWDFFN-UHFFFAOYSA-N
XLogP1.91
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-1-ethylsulfonylbutane
CID 90481892
4-[1-(3-propylhexan-2-ylsulfonyl)ethyl]heptane
CID 141263756
5-methylnonane-2,6-dithiol
CID 130311587
3-ethylsulfonyl-N-methylbutan-2-amine
CID 64645580
4-(2-methylpropylsulfonyl)heptane
CID 142872374
N-propyl-1-sulfanylethanesulfonamide
CID 126694662
heptane-4-thiol
CID 12627260
1-chloro-1-methylsulfonylbutane
CID 105434642
(1R)-1-chloro-1-ethylsulfonylethane
CID 94036814
1-ethylsulfonyl-3-methylhexane
CID 150377536
4-(3-methylbutan-2-ylsulfonyl)-N-propylbutan-2-amine
CID 107759127
(2R)-pentan-2-ol
CID 7014876

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonylhexane-3-thiol?
The IUPAC name of 2-ethylsulfonylhexane-3-thiol (CID 91271388) is 2-ethylsulfonylhexane-3-thiol.
What is the SMILES notation for 2-ethylsulfonylhexane-3-thiol?
The canonical SMILES for 2-ethylsulfonylhexane-3-thiol is CCCC(S)C(C)S(=O)(=O)CC.
What is the InChIKey of 2-ethylsulfonylhexane-3-thiol?
The InChIKey is WQNQYOFBVWDFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2S2/c1-4-6-8(11)7(3)12(9,10)5-2/h7-8,11H,4-6H2,1-3H3.
What are the key properties of 2-ethylsulfonylhexane-3-thiol?
2-ethylsulfonylhexane-3-thiol has a molecular weight of 210.36 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonylhexane-3-thiol is sourced from PubChem (CID 91271388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).