1-[ethylsulfanyl(methylsulfonyl)methyl]sulfonylhexane

C10H22O4S3 — CID 11197407

IUPAC1-[ethylsulfanyl(methylsulfonyl)methyl]sulfonylhexane
SMILESCCCCCCS(=O)(=O)C(SCC)S(C)(=O)=O
InChIInChI=1S/C10H22O4S3/c1-4-6-7-8-9-17(13,14)10(15-5-2)16(3,11)12/h10H,4-9H2,1-3H3
InChIKeyHEZFHISBSCVXQX-UHFFFAOYSA-N
MW302.48 g/mol
LogP2.06
Rot. Bonds9

About 1-[ethylsulfanyl(methylsulfonyl)methyl]sulfonylhexane

1-[ethylsulfanyl(methylsulfonyl)methyl]sulfonylhexane (PubChem CID 11197407) has the molecular formula C10H22O4S3 and a molecular weight of 302.48 g/mol. Its IUPAC name is 1-[ethylsulfanyl(methylsulfonyl)methyl]sulfonylhexane.

Molecular Properties

Compound Name1-[ethylsulfanyl(methylsulfonyl)methyl]sulfonylhexane
PubChem CID11197407
Molecular FormulaC10H22O4S3
Molecular Weight302.48 g/mol
Exact Mass302.07
IUPAC Name1-[ethylsulfanyl(methylsulfonyl)methyl]sulfonylhexane
SMILESCCCCCCS(=O)(=O)C(SCC)S(C)(=O)=O
InChIInChI=1S/C10H22O4S3/c1-4-6-7-8-9-17(13,14)10(15-5-2)16(3,11)12/h10H,4-9H2,1-3H3
InChIKeyHEZFHISBSCVXQX-UHFFFAOYSA-N
XLogP2.06
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.48
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[ethylsulfanyl(methylsulfonyl)methyl]sulfonylhexane?
The IUPAC name of 1-[ethylsulfanyl(methylsulfonyl)methyl]sulfonylhexane (CID 11197407) is 1-[ethylsulfanyl(methylsulfonyl)methyl]sulfonylhexane.
What is the SMILES notation for 1-[ethylsulfanyl(methylsulfonyl)methyl]sulfonylhexane?
The canonical SMILES for 1-[ethylsulfanyl(methylsulfonyl)methyl]sulfonylhexane is CCCCCCS(=O)(=O)C(SCC)S(C)(=O)=O.
What is the InChIKey of 1-[ethylsulfanyl(methylsulfonyl)methyl]sulfonylhexane?
The InChIKey is HEZFHISBSCVXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O4S3/c1-4-6-7-8-9-17(13,14)10(15-5-2)16(3,11)12/h10H,4-9H2,1-3H3.
What are the key properties of 1-[ethylsulfanyl(methylsulfonyl)methyl]sulfonylhexane?
1-[ethylsulfanyl(methylsulfonyl)methyl]sulfonylhexane has a molecular weight of 302.48 g/mol, XLogP of 2.06, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethylsulfanyl(methylsulfonyl)methyl]sulfonylhexane is sourced from PubChem (CID 11197407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).