1-(5-chlorothiophen-2-yl)-2-methylheptan-2-ol

C12H19ClOS — CID 80557726

IUPAC1-(5-chlorothiophen-2-yl)-2-methylheptan-2-ol
SMILESCCCCCC(C)(O)Cc1ccc(Cl)s1
InChIInChI=1S/C12H19ClOS/c1-3-4-5-8-12(2,14)9-10-6-7-11(13)15-10/h6-7,14H,3-5,8-9H2,1-2H3
InChIKeyXLPBFEVTXUBUCV-UHFFFAOYSA-N
MW246.80 g/mol
LogP4.28
Rot. Bonds6

About 1-(5-chlorothiophen-2-yl)-2-methylheptan-2-ol

1-(5-chlorothiophen-2-yl)-2-methylheptan-2-ol (PubChem CID 80557726) has the molecular formula C12H19ClOS and a molecular weight of 246.80 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-methylheptan-2-ol.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-2-methylheptan-2-ol
PubChem CID80557726
Molecular FormulaC12H19ClOS
Molecular Weight246.80 g/mol
Exact Mass246.08
IUPAC Name1-(5-chlorothiophen-2-yl)-2-methylheptan-2-ol
SMILESCCCCCC(C)(O)Cc1ccc(Cl)s1
InChIInChI=1S/C12H19ClOS/c1-3-4-5-8-12(2,14)9-10-6-7-11(13)15-10/h6-7,14H,3-5,8-9H2,1-2H3
InChIKeyXLPBFEVTXUBUCV-UHFFFAOYSA-N
XLogP4.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.80
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-(2-ethyl-2-methylheptyl)thiophene
CID 130455839
1-(5-chlorothiophen-2-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
CID 66002664
3-(5-chlorothiophen-2-yl)-2,2-dimethylpropan-1-ol
CID 66025156
4-(5-chlorothiophen-2-yl)-2-methylbutan-2-ol
CID 82126271
1-(5-chlorothiophen-2-yl)-2-(5-methylthiophen-2-yl)propan-2-ol
CID 114910568
2-chloro-5-(3-methylnonan-3-yl)thiophene
CID 139460547
2-[(5-chlorothiophen-2-yl)methyl]-N,2-diethylhexan-1-amine
CID 63508597
1-(2-chloro-3-fluorophenyl)-2-methylheptan-2-ol
CID 112653134
1-(5-chlorothiophen-2-yl)-2-(methoxymethyl)butan-2-ol
CID 65149389
1-(5-chlorothiophen-2-yl)tridecan-2-one
CID 114967561
13-methylheptacosan-13-ol
CID 87343529
1-[4-(2-hydroxy-2-methyldodecyl)phenyl]propan-1-one
CID 57165763

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-2-methylheptan-2-ol?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-methylheptan-2-ol (CID 80557726) is 1-(5-chlorothiophen-2-yl)-2-methylheptan-2-ol.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-methylheptan-2-ol?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-methylheptan-2-ol is CCCCCC(C)(O)Cc1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-methylheptan-2-ol?
The InChIKey is XLPBFEVTXUBUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClOS/c1-3-4-5-8-12(2,14)9-10-6-7-11(13)15-10/h6-7,14H,3-5,8-9H2,1-2H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-2-methylheptan-2-ol?
1-(5-chlorothiophen-2-yl)-2-methylheptan-2-ol has a molecular weight of 246.80 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-2-methylheptan-2-ol is sourced from PubChem (CID 80557726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).