1-(5,5-dimethyl-2H-thiophen-4-yl)propan-1-ol

C9H16OS — CID 12760966

IUPAC1-(5,5-dimethyl-2H-thiophen-4-yl)propan-1-ol
SMILESCCC(O)C1=CCSC1(C)C
InChIInChI=1S/C9H16OS/c1-4-8(10)7-5-6-11-9(7,2)3/h5,8,10H,4,6H2,1-3H3
InChIKeyPDXQZJYJQDGGCC-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.21
Rot. Bonds2

About 1-(5,5-dimethyl-2H-thiophen-4-yl)propan-1-ol

1-(5,5-dimethyl-2H-thiophen-4-yl)propan-1-ol (PubChem CID 12760966) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 1-(5,5-dimethyl-2H-thiophen-4-yl)propan-1-ol.

Molecular Properties

Compound Name1-(5,5-dimethyl-2H-thiophen-4-yl)propan-1-ol
PubChem CID12760966
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name1-(5,5-dimethyl-2H-thiophen-4-yl)propan-1-ol
SMILESCCC(O)C1=CCSC1(C)C
InChIInChI=1S/C9H16OS/c1-4-8(10)7-5-6-11-9(7,2)3/h5,8,10H,4,6H2,1-3H3
InChIKeyPDXQZJYJQDGGCC-UHFFFAOYSA-N
XLogP2.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-Dihydrothiophen-5-yl)hexan-3-ol
CID 134996483
(1S,2R)-1-(cyclohexen-1-yl)-3-ethylsulfanyl-2-methylpropan-1-ol
CID 12120003
(4E)-4-ethenyl-2-methyl-2-(thiolan-1-ium-1-yl)hepta-4,6-dien-3-ol
CID 58205897
5,5-Dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-ol
CID 58718092
(3-Hydroxy-5,5-dimethylcyclohexen-1-yl)methyl-dimethylsulfanium
CID 58718098
(E,4S)-7-propylsulfanylhept-2-en-4-ol
CID 59752083
[(2R)-2-propan-2-yl-2,3-dihydrothiophen-5-yl]methanol
CID 90299717
(4S)-7-propylsulfanylhept-2-en-4-ol
CID 91329442
(4E)-2-butylsulfanyl-4-ethenyl-2-methylhepta-4,6-dien-3-ol
CID 118052443
5,5-Dimethyl-3-[(1-methylthiolan-1-yl)methyl]cyclohex-2-en-1-ol
CID 123301958
2,6-Dimethyl-2-propylsulfanylhept-5-en-1-ol
CID 123332822
2-Methyl-1-[1-(1-methylthiolan-1-yl)cyclopropyl]pent-2-en-1-ol
CID 123971964

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethyl-2H-thiophen-4-yl)propan-1-ol?
The IUPAC name of 1-(5,5-dimethyl-2H-thiophen-4-yl)propan-1-ol (CID 12760966) is 1-(5,5-dimethyl-2H-thiophen-4-yl)propan-1-ol.
What is the SMILES notation for 1-(5,5-dimethyl-2H-thiophen-4-yl)propan-1-ol?
The canonical SMILES for 1-(5,5-dimethyl-2H-thiophen-4-yl)propan-1-ol is CCC(O)C1=CCSC1(C)C.
What is the InChIKey of 1-(5,5-dimethyl-2H-thiophen-4-yl)propan-1-ol?
The InChIKey is PDXQZJYJQDGGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-4-8(10)7-5-6-11-9(7,2)3/h5,8,10H,4,6H2,1-3H3.
What are the key properties of 1-(5,5-dimethyl-2H-thiophen-4-yl)propan-1-ol?
1-(5,5-dimethyl-2H-thiophen-4-yl)propan-1-ol has a molecular weight of 172.29 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethyl-2H-thiophen-4-yl)propan-1-ol is sourced from PubChem (CID 12760966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).