1-(4-propan-2-yloxolan-3-yl)ethanethiol

C9H18OS — CID 126735240

IUPAC1-(4-propan-2-yloxolan-3-yl)ethanethiol
SMILESCC(C)C1COCC1C(C)S
InChIInChI=1S/C9H18OS/c1-6(2)8-4-10-5-9(8)7(3)11/h6-9,11H,4-5H2,1-3H3
InChIKeyVFQCJDYQHSHXHM-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.22
Rot. Bonds2

About 1-(4-propan-2-yloxolan-3-yl)ethanethiol

1-(4-propan-2-yloxolan-3-yl)ethanethiol (PubChem CID 126735240) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 1-(4-propan-2-yloxolan-3-yl)ethanethiol.

Molecular Properties

Compound Name1-(4-propan-2-yloxolan-3-yl)ethanethiol
PubChem CID126735240
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name1-(4-propan-2-yloxolan-3-yl)ethanethiol
SMILESCC(C)C1COCC1C(C)S
InChIInChI=1S/C9H18OS/c1-6(2)8-4-10-5-9(8)7(3)11/h6-9,11H,4-5H2,1-3H3
InChIKeyVFQCJDYQHSHXHM-UHFFFAOYSA-N
XLogP2.22
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Propan-2-yloxane-2-thiol
CID 59261133
2-(4-Methylpentoxy)ethanethiol
CID 80026997
3-(2-Ethylhexoxy)propane-1-thiol
CID 80027331
2-(2-Ethylhexoxy)ethanethiol
CID 80027443
CID 88930446
CID 88930446
4,5-Diethyl-3-methyloxolane-2-thiol
CID 90953860
1-(Oxolan-3-yl)ethane-1-thiol
CID 116176494
2-(5-Ethyl-4-propan-2-yloxolan-3-yl)ethanethiol
CID 123238346
3-Methyl-4-(2-methylsulfanylethyl)oxolane
CID 123597030
3-Ethyl-5-methoxy-2-methylpentane-1-thiol
CID 123747039
3-(1-Methoxypropan-2-yl)hexane-1-thiol
CID 123776055
4-Methyl-3-(oxan-4-yl)pentane-2-thiol
CID 126542889

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-yloxolan-3-yl)ethanethiol?
The IUPAC name of 1-(4-propan-2-yloxolan-3-yl)ethanethiol (CID 126735240) is 1-(4-propan-2-yloxolan-3-yl)ethanethiol.
What is the SMILES notation for 1-(4-propan-2-yloxolan-3-yl)ethanethiol?
The canonical SMILES for 1-(4-propan-2-yloxolan-3-yl)ethanethiol is CC(C)C1COCC1C(C)S.
What is the InChIKey of 1-(4-propan-2-yloxolan-3-yl)ethanethiol?
The InChIKey is VFQCJDYQHSHXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-6(2)8-4-10-5-9(8)7(3)11/h6-9,11H,4-5H2,1-3H3.
What are the key properties of 1-(4-propan-2-yloxolan-3-yl)ethanethiol?
1-(4-propan-2-yloxolan-3-yl)ethanethiol has a molecular weight of 174.31 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-yloxolan-3-yl)ethanethiol is sourced from PubChem (CID 126735240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).