3-pentylsulfanyl-2,5-dihydrothiophene 1,1-dioxide

C9H16O2S2 — CID 12764588

IUPAC3-pentylsulfanyl-2,5-dihydrothiophene 1,1-dioxide
SMILESCCCCCSC1=CCS(=O)(=O)C1
InChIInChI=1S/C9H16O2S2/c1-2-3-4-6-12-9-5-7-13(10,11)8-9/h5H,2-4,6-8H2,1H3
InChIKeyRYUQCYWEPYTFOK-UHFFFAOYSA-N
MW220.36 g/mol
LogP2.22
Rot. Bonds5

About 3-pentylsulfanyl-2,5-dihydrothiophene 1,1-dioxide

3-pentylsulfanyl-2,5-dihydrothiophene 1,1-dioxide (PubChem CID 12764588) has the molecular formula C9H16O2S2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 3-pentylsulfanyl-2,5-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-pentylsulfanyl-2,5-dihydrothiophene 1,1-dioxide
PubChem CID12764588
Molecular FormulaC9H16O2S2
Molecular Weight220.36 g/mol
Exact Mass220.06
IUPAC Name3-pentylsulfanyl-2,5-dihydrothiophene 1,1-dioxide
SMILESCCCCCSC1=CCS(=O)(=O)C1
InChIInChI=1S/C9H16O2S2/c1-2-3-4-6-12-9-5-7-13(10,11)8-9/h5H,2-4,6-8H2,1H3
InChIKeyRYUQCYWEPYTFOK-UHFFFAOYSA-N
XLogP2.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamodithioate
CID 43828197
4-octylsulfanyl-1,1-dioxo-2,3-dihydrothiophen-3-ol
CID 13150035
4-pentylsulfanyl-2H-furan-5-one
CID 70523128
1-butylsulfanylcyclohexene
CID 10920955
1,3-dimethyl-5-pentylsulfanylbenzene
CID 129164291
O-pentadecyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate
CID 43827409
1-methyl-3,5-bis(pentadecylsulfanyl)benzene
CID 91407117
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
5,6-bis(hexadecylsulfanyl)-2,3-dihydro-1,4-dithiine
CID 3117137
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
1-(4-nonylsulfanylphenyl)butan-1-one
CID 98903878
1,4-dichloro-2,5-bis(heptylsulfanyl)benzene
CID 71322457

Frequently Asked Questions

What is the IUPAC name of 3-pentylsulfanyl-2,5-dihydrothiophene 1,1-dioxide?
The IUPAC name of 3-pentylsulfanyl-2,5-dihydrothiophene 1,1-dioxide (CID 12764588) is 3-pentylsulfanyl-2,5-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 3-pentylsulfanyl-2,5-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 3-pentylsulfanyl-2,5-dihydrothiophene 1,1-dioxide is CCCCCSC1=CCS(=O)(=O)C1.
What is the InChIKey of 3-pentylsulfanyl-2,5-dihydrothiophene 1,1-dioxide?
The InChIKey is RYUQCYWEPYTFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S2/c1-2-3-4-6-12-9-5-7-13(10,11)8-9/h5H,2-4,6-8H2,1H3.
What are the key properties of 3-pentylsulfanyl-2,5-dihydrothiophene 1,1-dioxide?
3-pentylsulfanyl-2,5-dihydrothiophene 1,1-dioxide has a molecular weight of 220.36 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentylsulfanyl-2,5-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 12764588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).