4-dodecylsulfanyl-1,1-dioxothiolan-3-ol

C16H32O3S2 — CID 3061473

IUPAC4-dodecylsulfanyl-1,1-dioxothiolan-3-ol
SMILESCCCCCCCCCCCCSC1CS(=O)(=O)CC1O
InChIInChI=1S/C16H32O3S2/c1-2-3-4-5-6-7-8-9-10-11-12-20-16-14-21(18,19)13-15(16)17/h15-17H,2-14H2,1H3
InChIKeyAGKMSAQHASAIOF-UHFFFAOYSA-N
MW336.56 g/mol
LogP3.80
Rot. Bonds12

About 4-dodecylsulfanyl-1,1-dioxothiolan-3-ol

4-dodecylsulfanyl-1,1-dioxothiolan-3-ol (PubChem CID 3061473) has the molecular formula C16H32O3S2 and a molecular weight of 336.56 g/mol. Its IUPAC name is 4-dodecylsulfanyl-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-dodecylsulfanyl-1,1-dioxothiolan-3-ol
PubChem CID3061473
Molecular FormulaC16H32O3S2
Molecular Weight336.56 g/mol
Exact Mass336.18
IUPAC Name4-dodecylsulfanyl-1,1-dioxothiolan-3-ol
SMILESCCCCCCCCCCCCSC1CS(=O)(=O)CC1O
InChIInChI=1S/C16H32O3S2/c1-2-3-4-5-6-7-8-9-10-11-12-20-16-14-21(18,19)13-15(16)17/h15-17H,2-14H2,1H3
InChIKeyAGKMSAQHASAIOF-UHFFFAOYSA-N
XLogP3.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.56
LogP ≤ 53.80
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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Frequently Asked Questions

What is the IUPAC name of 4-dodecylsulfanyl-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-dodecylsulfanyl-1,1-dioxothiolan-3-ol (CID 3061473) is 4-dodecylsulfanyl-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-dodecylsulfanyl-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-dodecylsulfanyl-1,1-dioxothiolan-3-ol is CCCCCCCCCCCCSC1CS(=O)(=O)CC1O.
What is the InChIKey of 4-dodecylsulfanyl-1,1-dioxothiolan-3-ol?
The InChIKey is AGKMSAQHASAIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3S2/c1-2-3-4-5-6-7-8-9-10-11-12-20-16-14-21(18,19)13-15(16)17/h15-17H,2-14H2,1H3.
What are the key properties of 4-dodecylsulfanyl-1,1-dioxothiolan-3-ol?
4-dodecylsulfanyl-1,1-dioxothiolan-3-ol has a molecular weight of 336.56 g/mol, XLogP of 3.80, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecylsulfanyl-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 3061473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).