4-(2-thiophen-2-ylethyl)heptan-4-ol

C13H22OS — CID 114865888

IUPAC4-(2-thiophen-2-ylethyl)heptan-4-ol
SMILESCCCC(O)(CCC)CCc1cccs1
InChIInChI=1S/C13H22OS/c1-3-8-13(14,9-4-2)10-7-12-6-5-11-15-12/h5-6,11,14H,3-4,7-10H2,1-2H3
InChIKeySHIYHUYDYXHFKS-UHFFFAOYSA-N
MW226.38 g/mol
LogP4.01
Rot. Bonds7

About 4-(2-thiophen-2-ylethyl)heptan-4-ol

4-(2-thiophen-2-ylethyl)heptan-4-ol (PubChem CID 114865888) has the molecular formula C13H22OS and a molecular weight of 226.38 g/mol. Its IUPAC name is 4-(2-thiophen-2-ylethyl)heptan-4-ol.

Molecular Properties

Compound Name4-(2-thiophen-2-ylethyl)heptan-4-ol
PubChem CID114865888
Molecular FormulaC13H22OS
Molecular Weight226.38 g/mol
Exact Mass226.14
IUPAC Name4-(2-thiophen-2-ylethyl)heptan-4-ol
SMILESCCCC(O)(CCC)CCc1cccs1
InChIInChI=1S/C13H22OS/c1-3-8-13(14,9-4-2)10-7-12-6-5-11-15-12/h5-6,11,14H,3-4,7-10H2,1-2H3
InChIKeySHIYHUYDYXHFKS-UHFFFAOYSA-N
XLogP4.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.38
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(thiophen-2-ylmethylamino)methyl]heptan-4-ol
CID 111436964
2-[3-(chloromethyl)-3-methylhexyl]thiophene
CID 66034465
2-(3,3-dimethylheptyl)thiophene
CID 57210788
2-methyl-6-thiophen-2-ylhexan-2-ol
CID 96656971
2,2-diethyl-N-propyl-4-thiophen-2-ylbutan-1-amine
CID 63773575
2-(4-methylphenyl)-4-thiophen-2-ylbutan-2-ol
CID 65145168
pentane;2-thiophen-2-ylethanol
CID 70273807
2-butylthiophene;methanamine
CID 143080300
ethane;2-pentylthiophene
CID 143883800
2-ethyl-N-methyl-2-(2-thiophen-2-ylethyl)hexan-1-amine
CID 63773571
2-amino-2-methyl-N-(2-thiophen-2-ylethyl)pentanamide
CID 60847685
(1S)-1-amino-1-thiophen-2-ylbutan-1-ol
CID 67452361

Frequently Asked Questions

What is the IUPAC name of 4-(2-thiophen-2-ylethyl)heptan-4-ol?
The IUPAC name of 4-(2-thiophen-2-ylethyl)heptan-4-ol (CID 114865888) is 4-(2-thiophen-2-ylethyl)heptan-4-ol.
What is the SMILES notation for 4-(2-thiophen-2-ylethyl)heptan-4-ol?
The canonical SMILES for 4-(2-thiophen-2-ylethyl)heptan-4-ol is CCCC(O)(CCC)CCc1cccs1.
What is the InChIKey of 4-(2-thiophen-2-ylethyl)heptan-4-ol?
The InChIKey is SHIYHUYDYXHFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS/c1-3-8-13(14,9-4-2)10-7-12-6-5-11-15-12/h5-6,11,14H,3-4,7-10H2,1-2H3.
What are the key properties of 4-(2-thiophen-2-ylethyl)heptan-4-ol?
4-(2-thiophen-2-ylethyl)heptan-4-ol has a molecular weight of 226.38 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-thiophen-2-ylethyl)heptan-4-ol is sourced from PubChem (CID 114865888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).