2-[(2-methyloxolan-3-yl)sulfanylmethyl]pentane-1-thiol

C11H22OS2 — CID 107766410

IUPAC2-[(2-methyloxolan-3-yl)sulfanylmethyl]pentane-1-thiol
SMILESCCCC(CS)CSC1CCOC1C
InChIInChI=1S/C11H22OS2/c1-3-4-10(7-13)8-14-11-5-6-12-9(11)2/h9-11,13H,3-8H2,1-2H3
InChIKeyHUPIMSWSGUJPDG-UHFFFAOYSA-N
MW234.43 g/mol
LogP3.24
Rot. Bonds6

About 2-[(2-methyloxolan-3-yl)sulfanylmethyl]pentane-1-thiol

2-[(2-methyloxolan-3-yl)sulfanylmethyl]pentane-1-thiol (PubChem CID 107766410) has the molecular formula C11H22OS2 and a molecular weight of 234.43 g/mol. Its IUPAC name is 2-[(2-methyloxolan-3-yl)sulfanylmethyl]pentane-1-thiol.

Molecular Properties

Compound Name2-[(2-methyloxolan-3-yl)sulfanylmethyl]pentane-1-thiol
PubChem CID107766410
Molecular FormulaC11H22OS2
Molecular Weight234.43 g/mol
Exact Mass234.11
IUPAC Name2-[(2-methyloxolan-3-yl)sulfanylmethyl]pentane-1-thiol
SMILESCCCC(CS)CSC1CCOC1C
InChIInChI=1S/C11H22OS2/c1-3-4-10(7-13)8-14-11-5-6-12-9(11)2/h9-11,13H,3-8H2,1-2H3
InChIKeyHUPIMSWSGUJPDG-UHFFFAOYSA-N
XLogP3.24
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyloxolan-3-yl)sulfanylmethyl]pentane-1-thiol?
The IUPAC name of 2-[(2-methyloxolan-3-yl)sulfanylmethyl]pentane-1-thiol (CID 107766410) is 2-[(2-methyloxolan-3-yl)sulfanylmethyl]pentane-1-thiol.
What is the SMILES notation for 2-[(2-methyloxolan-3-yl)sulfanylmethyl]pentane-1-thiol?
The canonical SMILES for 2-[(2-methyloxolan-3-yl)sulfanylmethyl]pentane-1-thiol is CCCC(CS)CSC1CCOC1C.
What is the InChIKey of 2-[(2-methyloxolan-3-yl)sulfanylmethyl]pentane-1-thiol?
The InChIKey is HUPIMSWSGUJPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS2/c1-3-4-10(7-13)8-14-11-5-6-12-9(11)2/h9-11,13H,3-8H2,1-2H3.
What are the key properties of 2-[(2-methyloxolan-3-yl)sulfanylmethyl]pentane-1-thiol?
2-[(2-methyloxolan-3-yl)sulfanylmethyl]pentane-1-thiol has a molecular weight of 234.43 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyloxolan-3-yl)sulfanylmethyl]pentane-1-thiol is sourced from PubChem (CID 107766410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).