4-(2-methyloxolan-3-yl)sulfanylbutane-1-thiol

C9H18OS2 — CID 107766430

IUPAC4-(2-methyloxolan-3-yl)sulfanylbutane-1-thiol
SMILESCC1OCCC1SCCCCS
InChIInChI=1S/C9H18OS2/c1-8-9(4-5-10-8)12-7-3-2-6-11/h8-9,11H,2-7H2,1H3
InChIKeyBRPRLZDYGKKTKI-UHFFFAOYSA-N
MW206.38 g/mol
LogP2.61
Rot. Bonds5

About 4-(2-methyloxolan-3-yl)sulfanylbutane-1-thiol

4-(2-methyloxolan-3-yl)sulfanylbutane-1-thiol (PubChem CID 107766430) has the molecular formula C9H18OS2 and a molecular weight of 206.38 g/mol. Its IUPAC name is 4-(2-methyloxolan-3-yl)sulfanylbutane-1-thiol.

Molecular Properties

Compound Name4-(2-methyloxolan-3-yl)sulfanylbutane-1-thiol
PubChem CID107766430
Molecular FormulaC9H18OS2
Molecular Weight206.38 g/mol
Exact Mass206.08
IUPAC Name4-(2-methyloxolan-3-yl)sulfanylbutane-1-thiol
SMILESCC1OCCC1SCCCCS
InChIInChI=1S/C9H18OS2/c1-8-9(4-5-10-8)12-7-3-2-6-11/h8-9,11H,2-7H2,1H3
InChIKeyBRPRLZDYGKKTKI-UHFFFAOYSA-N
XLogP2.61
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

2-[(Methylsulfanyl)methyl]tetrahydrofuran
CID 11789247
(2R,3S,4S)-3-butoxy-2-(butoxymethyl)-4-fluorothiolane
CID 118147394
2-Butyl-4-methyl-1,3-oxathiolane
CID 129801113
2-Butyl-2-methyl-1,3-oxathiolane
CID 13004868
2-Tert-butyl-5-propyl-1,3-oxathiolane
CID 101387766
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
2-Methyl-2-(2-methyloxolan-3-yl)sulfanyloxolane
CID 20442802
2,5-Dimethyl-3-(2-methyloxolan-2-yl)sulfanyloxolane
CID 20442818

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyloxolan-3-yl)sulfanylbutane-1-thiol?
The IUPAC name of 4-(2-methyloxolan-3-yl)sulfanylbutane-1-thiol (CID 107766430) is 4-(2-methyloxolan-3-yl)sulfanylbutane-1-thiol.
What is the SMILES notation for 4-(2-methyloxolan-3-yl)sulfanylbutane-1-thiol?
The canonical SMILES for 4-(2-methyloxolan-3-yl)sulfanylbutane-1-thiol is CC1OCCC1SCCCCS.
What is the InChIKey of 4-(2-methyloxolan-3-yl)sulfanylbutane-1-thiol?
The InChIKey is BRPRLZDYGKKTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS2/c1-8-9(4-5-10-8)12-7-3-2-6-11/h8-9,11H,2-7H2,1H3.
What are the key properties of 4-(2-methyloxolan-3-yl)sulfanylbutane-1-thiol?
4-(2-methyloxolan-3-yl)sulfanylbutane-1-thiol has a molecular weight of 206.38 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyloxolan-3-yl)sulfanylbutane-1-thiol is sourced from PubChem (CID 107766430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).