4,4-dimethyl-1-thiophen-3-ylcycloheptan-1-ol

C13H20OS — CID 65099568

IUPAC4,4-dimethyl-1-thiophen-3-ylcycloheptan-1-ol
SMILESCC1(C)CCCC(O)(c2ccsc2)CC1
InChIInChI=1S/C13H20OS/c1-12(2)5-3-6-13(14,8-7-12)11-4-9-15-10-11/h4,9-10,14H,3,5-8H2,1-2H3
InChIKeyNTNXPDHZTTWCQB-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.93
Rot. Bonds1

About 4,4-dimethyl-1-thiophen-3-ylcycloheptan-1-ol

4,4-dimethyl-1-thiophen-3-ylcycloheptan-1-ol (PubChem CID 65099568) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is 4,4-dimethyl-1-thiophen-3-ylcycloheptan-1-ol.

Molecular Properties

Compound Name4,4-dimethyl-1-thiophen-3-ylcycloheptan-1-ol
PubChem CID65099568
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name4,4-dimethyl-1-thiophen-3-ylcycloheptan-1-ol
SMILESCC1(C)CCCC(O)(c2ccsc2)CC1
InChIInChI=1S/C13H20OS/c1-12(2)5-3-6-13(14,8-7-12)11-4-9-15-10-11/h4,9-10,14H,3,5-8H2,1-2H3
InChIKeyNTNXPDHZTTWCQB-UHFFFAOYSA-N
XLogP3.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-2-thiophen-3-yl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol
CID 46889227
2-Thiophen-3-ylpent-4-en-2-ol
CID 17755348
1-Phenyl-1-(2-thienyl)ethan-1-ol
CID 4259300
1-Phenyl-1-thiophen-2-ylpropan-1-ol
CID 49962344
1-Cyclohexyl-1-thiophen-2-ylethanol
CID 63220077
1,1,1-Trifluoro-3,3-dimethyl-2-thiophen-3-ylbutan-2-ol
CID 140304670
Cyclohexyl(thiophen-3-yl)methanol
CID 60797879
(1R)-1-phenyl-1-thiophen-2-ylethanol
CID 674763
2-Thiophen-2-yldecan-2-ol
CID 65145565
(1R)-1-phenyl-1-thiophen-3-ylethanol
CID 101440719
3-Methyl-1-phenyl-1-thiophen-2-ylbutan-1-ol
CID 122379920
(1R)-1-(cyclohexen-1-yl)-1-thiophen-2-ylethanol
CID 134968454

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-thiophen-3-ylcycloheptan-1-ol?
The IUPAC name of 4,4-dimethyl-1-thiophen-3-ylcycloheptan-1-ol (CID 65099568) is 4,4-dimethyl-1-thiophen-3-ylcycloheptan-1-ol.
What is the SMILES notation for 4,4-dimethyl-1-thiophen-3-ylcycloheptan-1-ol?
The canonical SMILES for 4,4-dimethyl-1-thiophen-3-ylcycloheptan-1-ol is CC1(C)CCCC(O)(c2ccsc2)CC1.
What is the InChIKey of 4,4-dimethyl-1-thiophen-3-ylcycloheptan-1-ol?
The InChIKey is NTNXPDHZTTWCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS/c1-12(2)5-3-6-13(14,8-7-12)11-4-9-15-10-11/h4,9-10,14H,3,5-8H2,1-2H3.
What are the key properties of 4,4-dimethyl-1-thiophen-3-ylcycloheptan-1-ol?
4,4-dimethyl-1-thiophen-3-ylcycloheptan-1-ol has a molecular weight of 224.37 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-thiophen-3-ylcycloheptan-1-ol is sourced from PubChem (CID 65099568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).