1-(5-propan-2-yl-1,3-dioxol-4-yl)ethenethiol

C8H12O2S — CID 163629387

IUPAC1-(5-propan-2-yl-1,3-dioxol-4-yl)ethenethiol
SMILESC=C(S)C1=C(C(C)C)OCO1
InChIInChI=1S/C8H12O2S/c1-5(2)7-8(6(3)11)10-4-9-7/h5,11H,3-4H2,1-2H3
InChIKeyHUUFADNVGDMDOC-UHFFFAOYSA-N
MW172.25 g/mol
LogP2.30
Rot. Bonds2

About 1-(5-propan-2-yl-1,3-dioxol-4-yl)ethenethiol

1-(5-propan-2-yl-1,3-dioxol-4-yl)ethenethiol (PubChem CID 163629387) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is 1-(5-propan-2-yl-1,3-dioxol-4-yl)ethenethiol.

Molecular Properties

Compound Name1-(5-propan-2-yl-1,3-dioxol-4-yl)ethenethiol
PubChem CID163629387
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name1-(5-propan-2-yl-1,3-dioxol-4-yl)ethenethiol
SMILESC=C(S)C1=C(C(C)C)OCO1
InChIInChI=1S/C8H12O2S/c1-5(2)7-8(6(3)11)10-4-9-7/h5,11H,3-4H2,1-2H3
InChIKeyHUUFADNVGDMDOC-UHFFFAOYSA-N
XLogP2.30
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 52.30
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

4,5-bis(prop-1-en-2-yl)-1,3-dioxole
CID 144533747
4-heptan-3-yl-5-propan-2-yl-1,3-dioxole
CID 170312233
4,5-di(propan-2-yl)-1,3-oxathiole
CID 58520628
4,5-dimethyl-1,3-dioxole
CID 13058524
4-methyl-5-propan-2-ylfuran-3-one
CID 51354983
5-methyl-6-propan-2-yl-2,3-dihydropyran-4-one
CID 170769480
3-[(E)-(5-methylidene-1,3-dioxolan-4-ylidene)methyl]but-3-en-2-amine
CID 143759971
5-methyl-6-propan-2-yl-3,4-dihydro-2H-pyran-3-ol
CID 90923692
5-[(E)-2-chloroprop-1-enyl]-6-propan-2-yl-3,4-dihydro-2H-pyran
CID 166654809
2,5-dimethyl-4-methylidenehex-2-ene-3-thiol
CID 131975320
4,5-bis(prop-1-en-2-yl)-2,3-dihydrofuran
CID 143818485
4,7-dimethyl-5,6-dihydro-1,3-benzodioxole
CID 143987366

Frequently Asked Questions

What is the IUPAC name of 1-(5-propan-2-yl-1,3-dioxol-4-yl)ethenethiol?
The IUPAC name of 1-(5-propan-2-yl-1,3-dioxol-4-yl)ethenethiol (CID 163629387) is 1-(5-propan-2-yl-1,3-dioxol-4-yl)ethenethiol.
What is the SMILES notation for 1-(5-propan-2-yl-1,3-dioxol-4-yl)ethenethiol?
The canonical SMILES for 1-(5-propan-2-yl-1,3-dioxol-4-yl)ethenethiol is C=C(S)C1=C(C(C)C)OCO1.
What is the InChIKey of 1-(5-propan-2-yl-1,3-dioxol-4-yl)ethenethiol?
The InChIKey is HUUFADNVGDMDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-5(2)7-8(6(3)11)10-4-9-7/h5,11H,3-4H2,1-2H3.
What are the key properties of 1-(5-propan-2-yl-1,3-dioxol-4-yl)ethenethiol?
1-(5-propan-2-yl-1,3-dioxol-4-yl)ethenethiol has a molecular weight of 172.25 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-propan-2-yl-1,3-dioxol-4-yl)ethenethiol is sourced from PubChem (CID 163629387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).