3-methyl-5-(oxolan-2-ylmethylsulfanyl)pentane-1-thiol

C11H22OS2 — CID 106497621

IUPAC3-methyl-5-(oxolan-2-ylmethylsulfanyl)pentane-1-thiol
SMILESCC(CCS)CCSCC1CCCO1
InChIInChI=1S/C11H22OS2/c1-10(4-7-13)5-8-14-9-11-3-2-6-12-11/h10-11,13H,2-9H2,1H3
InChIKeyPONTUHGBGBTEEJ-UHFFFAOYSA-N
MW234.43 g/mol
LogP3.24
Rot. Bonds7

About 3-methyl-5-(oxolan-2-ylmethylsulfanyl)pentane-1-thiol

3-methyl-5-(oxolan-2-ylmethylsulfanyl)pentane-1-thiol (PubChem CID 106497621) has the molecular formula C11H22OS2 and a molecular weight of 234.43 g/mol. Its IUPAC name is 3-methyl-5-(oxolan-2-ylmethylsulfanyl)pentane-1-thiol.

Molecular Properties

Compound Name3-methyl-5-(oxolan-2-ylmethylsulfanyl)pentane-1-thiol
PubChem CID106497621
Molecular FormulaC11H22OS2
Molecular Weight234.43 g/mol
Exact Mass234.11
IUPAC Name3-methyl-5-(oxolan-2-ylmethylsulfanyl)pentane-1-thiol
SMILESCC(CCS)CCSCC1CCCO1
InChIInChI=1S/C11H22OS2/c1-10(4-7-13)5-8-14-9-11-3-2-6-12-11/h10-11,13H,2-9H2,1H3
InChIKeyPONTUHGBGBTEEJ-UHFFFAOYSA-N
XLogP3.24
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.43
LogP ≤ 53.24
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

(2S,3S,4S)-2-(butoxymethyl)-4-fluoro-3-methylthiolane
CID 71182265
2-Isobutyl-2-methyl-1,3-oxathiolane
CID 15192111
2-(2,2-Dimethylpropylsulfanylmethyl)oxolane
CID 21060295
Oxolan-2-ylmethyl pentanedithioate
CID 57053848
(3R,4R)-4-butoxythiolane-3-thiol
CID 90213486
3-[2-(2,3-Dimethylbutan-2-ylsulfanyl)ethyl]oxolane
CID 90882584
2-Methyl-3-propan-2-ylsulfanyloxolane
CID 126989742
2-(Propan-2-ylsulfanylmethyl)oxolane
CID 127000130
(2R)-2,5-bis(ethylsulfanylmethyl)oxolane
CID 132257347
2-[3-[2-(Oxolan-3-yl)ethylsulfanyl]oxolan-2-yl]ethanethiol
CID 141926591
Ethane;5-ethyl-2-methyl-2-propan-2-yl-1,3-oxathiolane
CID 142221831
(3S)-3-(2-tert-butylsulfanylethyl)oxolane;dihydrate
CID 143964769

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(oxolan-2-ylmethylsulfanyl)pentane-1-thiol?
The IUPAC name of 3-methyl-5-(oxolan-2-ylmethylsulfanyl)pentane-1-thiol (CID 106497621) is 3-methyl-5-(oxolan-2-ylmethylsulfanyl)pentane-1-thiol.
What is the SMILES notation for 3-methyl-5-(oxolan-2-ylmethylsulfanyl)pentane-1-thiol?
The canonical SMILES for 3-methyl-5-(oxolan-2-ylmethylsulfanyl)pentane-1-thiol is CC(CCS)CCSCC1CCCO1.
What is the InChIKey of 3-methyl-5-(oxolan-2-ylmethylsulfanyl)pentane-1-thiol?
The InChIKey is PONTUHGBGBTEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS2/c1-10(4-7-13)5-8-14-9-11-3-2-6-12-11/h10-11,13H,2-9H2,1H3.
What are the key properties of 3-methyl-5-(oxolan-2-ylmethylsulfanyl)pentane-1-thiol?
3-methyl-5-(oxolan-2-ylmethylsulfanyl)pentane-1-thiol has a molecular weight of 234.43 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(oxolan-2-ylmethylsulfanyl)pentane-1-thiol is sourced from PubChem (CID 106497621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).