4-(oxolan-2-ylmethylsulfanyl)butane-1-thiol

C9H18OS2 — CID 106497616

IUPAC4-(oxolan-2-ylmethylsulfanyl)butane-1-thiol
SMILESSCCCCSCC1CCCO1
InChIInChI=1S/C9H18OS2/c11-6-1-2-7-12-8-9-4-3-5-10-9/h9,11H,1-8H2
InChIKeyOSYPGYHYZKEAIC-UHFFFAOYSA-N
MW206.38 g/mol
LogP2.61
Rot. Bonds6

About 4-(oxolan-2-ylmethylsulfanyl)butane-1-thiol

4-(oxolan-2-ylmethylsulfanyl)butane-1-thiol (PubChem CID 106497616) has the molecular formula C9H18OS2 and a molecular weight of 206.38 g/mol. Its IUPAC name is 4-(oxolan-2-ylmethylsulfanyl)butane-1-thiol.

Molecular Properties

Compound Name4-(oxolan-2-ylmethylsulfanyl)butane-1-thiol
PubChem CID106497616
Molecular FormulaC9H18OS2
Molecular Weight206.38 g/mol
Exact Mass206.08
IUPAC Name4-(oxolan-2-ylmethylsulfanyl)butane-1-thiol
SMILESSCCCCSCC1CCCO1
InChIInChI=1S/C9H18OS2/c11-6-1-2-7-12-8-9-4-3-5-10-9/h9,11H,1-8H2
InChIKeyOSYPGYHYZKEAIC-UHFFFAOYSA-N
XLogP2.61
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.38
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tetrahydrofurfurylsulfide
CID 129750352
2-Butyl-4-methyl-1,3-oxathiolane
CID 129801113
2-Butyl-2-methyl-1,3-oxathiolane
CID 13004868
4,5-Dimethyl-2-[2-(methylsulfanyl)ethyl]-1,3-oxathiolane
CID 20398667
1-(2-Methyl-1,3-oxathiolan-2-yl)propane-2-thiol
CID 20430703
2,5-Dimethyl-3-(2-methylthiolan-2-yl)sulfanyloxolane
CID 20442794
2-Methyl-3-(2-methylthiolan-2-yl)sulfanyloxolane
CID 20442798
2-Methyl-2-(2-methylthiolan-3-yl)sulfanyloxolane
CID 20442800
5-Methyl-2-pentyl-1,3-oxathiolane
CID 20514308
2-(2,2-Dimethylpropylsulfanylmethyl)oxolane
CID 21060295
Oxolan-2-ylmethyl pentanedithioate
CID 57053848
(2,2-Diethyl-1,3-oxathiolan-4-yl)methanethiol
CID 57155662

Frequently Asked Questions

What is the IUPAC name of 4-(oxolan-2-ylmethylsulfanyl)butane-1-thiol?
The IUPAC name of 4-(oxolan-2-ylmethylsulfanyl)butane-1-thiol (CID 106497616) is 4-(oxolan-2-ylmethylsulfanyl)butane-1-thiol.
What is the SMILES notation for 4-(oxolan-2-ylmethylsulfanyl)butane-1-thiol?
The canonical SMILES for 4-(oxolan-2-ylmethylsulfanyl)butane-1-thiol is SCCCCSCC1CCCO1.
What is the InChIKey of 4-(oxolan-2-ylmethylsulfanyl)butane-1-thiol?
The InChIKey is OSYPGYHYZKEAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS2/c11-6-1-2-7-12-8-9-4-3-5-10-9/h9,11H,1-8H2.
What are the key properties of 4-(oxolan-2-ylmethylsulfanyl)butane-1-thiol?
4-(oxolan-2-ylmethylsulfanyl)butane-1-thiol has a molecular weight of 206.38 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-2-ylmethylsulfanyl)butane-1-thiol is sourced from PubChem (CID 106497616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).