2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol

C10H20OS2 — CID 106497631

IUPAC2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol
SMILESCCC(CS)CSCC1CCCO1
InChIInChI=1S/C10H20OS2/c1-2-9(6-12)7-13-8-10-4-3-5-11-10/h9-10,12H,2-8H2,1H3
InChIKeyICQHYLPNMPYSDJ-UHFFFAOYSA-N
MW220.40 g/mol
LogP2.85
Rot. Bonds6

About 2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol

2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol (PubChem CID 106497631) has the molecular formula C10H20OS2 and a molecular weight of 220.40 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol.

Molecular Properties

Compound Name2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol
PubChem CID106497631
Molecular FormulaC10H20OS2
Molecular Weight220.40 g/mol
Exact Mass220.10
IUPAC Name2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol
SMILESCCC(CS)CSCC1CCCO1
InChIInChI=1S/C10H20OS2/c1-2-9(6-12)7-13-8-10-4-3-5-11-10/h9-10,12H,2-8H2,1H3
InChIKeyICQHYLPNMPYSDJ-UHFFFAOYSA-N
XLogP2.85
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.40
LogP ≤ 52.85
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-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol?
The IUPAC name of 2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol (CID 106497631) is 2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol.
What is the SMILES notation for 2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol?
The canonical SMILES for 2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol is CCC(CS)CSCC1CCCO1.
What is the InChIKey of 2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol?
The InChIKey is ICQHYLPNMPYSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20OS2/c1-2-9(6-12)7-13-8-10-4-3-5-11-10/h9-10,12H,2-8H2,1H3.
What are the key properties of 2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol?
2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol has a molecular weight of 220.40 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol is sourced from PubChem (CID 106497631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).