2-methyl-3-(oxolan-2-ylmethylsulfanyl)propane-1-thiol

C9H18OS2 — CID 106497625

IUPAC2-methyl-3-(oxolan-2-ylmethylsulfanyl)propane-1-thiol
SMILESCC(CS)CSCC1CCCO1
InChIInChI=1S/C9H18OS2/c1-8(5-11)6-12-7-9-3-2-4-10-9/h8-9,11H,2-7H2,1H3
InChIKeyIDPRDLMPRBKUFJ-UHFFFAOYSA-N
MW206.38 g/mol
LogP2.46
Rot. Bonds5

About 2-methyl-3-(oxolan-2-ylmethylsulfanyl)propane-1-thiol

2-methyl-3-(oxolan-2-ylmethylsulfanyl)propane-1-thiol (PubChem CID 106497625) has the molecular formula C9H18OS2 and a molecular weight of 206.38 g/mol. Its IUPAC name is 2-methyl-3-(oxolan-2-ylmethylsulfanyl)propane-1-thiol.

Molecular Properties

Compound Name2-methyl-3-(oxolan-2-ylmethylsulfanyl)propane-1-thiol
PubChem CID106497625
Molecular FormulaC9H18OS2
Molecular Weight206.38 g/mol
Exact Mass206.08
IUPAC Name2-methyl-3-(oxolan-2-ylmethylsulfanyl)propane-1-thiol
SMILESCC(CS)CSCC1CCCO1
InChIInChI=1S/C9H18OS2/c1-8(5-11)6-12-7-9-3-2-4-10-9/h8-9,11H,2-7H2,1H3
InChIKeyIDPRDLMPRBKUFJ-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Tert-butyl-5-propyl-1,3-oxathiolane
CID 101387766
2-Isobutyl-2-methyl-1,3-oxathiolane
CID 15192111
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
(2S,4S)-4-butoxy-2-(butoxymethyl)thiolane
CID 68343850
2-[(2-Methylpropan-2-yl)oxymethyl]thiolane;hydrobromide
CID 69843461
(2R,3R)-3-butoxy-2-(butoxymethyl)thiolane
CID 71166701
(3R,4R)-4-butoxythiolane-3-thiol
CID 90213486

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(oxolan-2-ylmethylsulfanyl)propane-1-thiol?
The IUPAC name of 2-methyl-3-(oxolan-2-ylmethylsulfanyl)propane-1-thiol (CID 106497625) is 2-methyl-3-(oxolan-2-ylmethylsulfanyl)propane-1-thiol.
What is the SMILES notation for 2-methyl-3-(oxolan-2-ylmethylsulfanyl)propane-1-thiol?
The canonical SMILES for 2-methyl-3-(oxolan-2-ylmethylsulfanyl)propane-1-thiol is CC(CS)CSCC1CCCO1.
What is the InChIKey of 2-methyl-3-(oxolan-2-ylmethylsulfanyl)propane-1-thiol?
The InChIKey is IDPRDLMPRBKUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS2/c1-8(5-11)6-12-7-9-3-2-4-10-9/h8-9,11H,2-7H2,1H3.
What are the key properties of 2-methyl-3-(oxolan-2-ylmethylsulfanyl)propane-1-thiol?
2-methyl-3-(oxolan-2-ylmethylsulfanyl)propane-1-thiol has a molecular weight of 206.38 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(oxolan-2-ylmethylsulfanyl)propane-1-thiol is sourced from PubChem (CID 106497625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).