4-octylsulfanyl-1,1-dioxo-2,3-dihydrothiophen-3-ol

C12H22O3S2 — CID 13150035

IUPAC4-octylsulfanyl-1,1-dioxo-2,3-dihydrothiophen-3-ol
SMILESCCCCCCCCSC1=CS(=O)(=O)CC1O
InChIInChI=1S/C12H22O3S2/c1-2-3-4-5-6-7-8-16-12-10-17(14,15)9-11(12)13/h10-11,13H,2-9H2,1H3
InChIKeyQZJPTRLRCHVKBX-UHFFFAOYSA-N
MW278.44 g/mol
LogP2.71
Rot. Bonds8

About 4-octylsulfanyl-1,1-dioxo-2,3-dihydrothiophen-3-ol

4-octylsulfanyl-1,1-dioxo-2,3-dihydrothiophen-3-ol (PubChem CID 13150035) has the molecular formula C12H22O3S2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 4-octylsulfanyl-1,1-dioxo-2,3-dihydrothiophen-3-ol.

Molecular Properties

Compound Name4-octylsulfanyl-1,1-dioxo-2,3-dihydrothiophen-3-ol
PubChem CID13150035
Molecular FormulaC12H22O3S2
Molecular Weight278.44 g/mol
Exact Mass278.10
IUPAC Name4-octylsulfanyl-1,1-dioxo-2,3-dihydrothiophen-3-ol
SMILESCCCCCCCCSC1=CS(=O)(=O)CC1O
InChIInChI=1S/C12H22O3S2/c1-2-3-4-5-6-7-8-16-12-10-17(14,15)9-11(12)13/h10-11,13H,2-9H2,1H3
InChIKeyQZJPTRLRCHVKBX-UHFFFAOYSA-N
XLogP2.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hexylsulfanyl-2,3-dihydrothiophene 1,1-dioxide
CID 3760753
3-pentylsulfanyl-2,5-dihydrothiophene 1,1-dioxide
CID 12764588
5,6-bis(hexadecylsulfanyl)-2,3-dihydro-1,4-dithiine
CID 3117137
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
1-(5-tetradecylsulfanylthiophen-2-yl)ethanone
CID 71390469
(3S)-3-dodecylsulfanylthiolane 1,1-dioxide
CID 98143387
2,6-dimethyl-4-nonylsulfanylphenol
CID 66619666
2-tetracosylsulfanylphenol
CID 139712021
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
3-methyl-2-pentylsulfanylimidazole-4-carboxylic acid
CID 134090321
trans-(1S,2S)-2-tetradecylsulfanylcyclohexan-1-ol
CID 121392157
2-hexylsulfanyl-5-(4-hexylsulfanyl-2,5-dihydroxyphenyl)benzene-1,4-diol
CID 53240749

Frequently Asked Questions

What is the IUPAC name of 4-octylsulfanyl-1,1-dioxo-2,3-dihydrothiophen-3-ol?
The IUPAC name of 4-octylsulfanyl-1,1-dioxo-2,3-dihydrothiophen-3-ol (CID 13150035) is 4-octylsulfanyl-1,1-dioxo-2,3-dihydrothiophen-3-ol.
What is the SMILES notation for 4-octylsulfanyl-1,1-dioxo-2,3-dihydrothiophen-3-ol?
The canonical SMILES for 4-octylsulfanyl-1,1-dioxo-2,3-dihydrothiophen-3-ol is CCCCCCCCSC1=CS(=O)(=O)CC1O.
What is the InChIKey of 4-octylsulfanyl-1,1-dioxo-2,3-dihydrothiophen-3-ol?
The InChIKey is QZJPTRLRCHVKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S2/c1-2-3-4-5-6-7-8-16-12-10-17(14,15)9-11(12)13/h10-11,13H,2-9H2,1H3.
What are the key properties of 4-octylsulfanyl-1,1-dioxo-2,3-dihydrothiophen-3-ol?
4-octylsulfanyl-1,1-dioxo-2,3-dihydrothiophen-3-ol has a molecular weight of 278.44 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octylsulfanyl-1,1-dioxo-2,3-dihydrothiophen-3-ol is sourced from PubChem (CID 13150035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).