[(1R,2S)-2-(4-chlorobutyl)cyclopropyl]-thiophen-2-ylmethanol

C12H17ClOS — CID 121002106

IUPAC[(1R,2S)-2-(4-chlorobutyl)cyclopropyl]-thiophen-2-ylmethanol
SMILESOC(c1cccs1)[C@@H]1C[C@@H]1CCCCCl
InChIInChI=1S/C12H17ClOS/c13-6-2-1-4-9-8-10(9)12(14)11-5-3-7-15-11/h3,5,7,9-10,12,14H,1-2,4,6,8H2/t9-,10+,12?/m0/s1
InChIKeyVMVQSUKHCSMWNB-YPBKCWQDSA-N
MW244.79 g/mol
LogP3.83
Rot. Bonds6

About [(1R,2S)-2-(4-chlorobutyl)cyclopropyl]-thiophen-2-ylmethanol

[(1R,2S)-2-(4-chlorobutyl)cyclopropyl]-thiophen-2-ylmethanol (PubChem CID 121002106) has the molecular formula C12H17ClOS and a molecular weight of 244.79 g/mol. Its IUPAC name is [(1R,2S)-2-(4-chlorobutyl)cyclopropyl]-thiophen-2-ylmethanol.

Molecular Properties

Compound Name[(1R,2S)-2-(4-chlorobutyl)cyclopropyl]-thiophen-2-ylmethanol
PubChem CID121002106
Molecular FormulaC12H17ClOS
Molecular Weight244.79 g/mol
Exact Mass244.07
IUPAC Name[(1R,2S)-2-(4-chlorobutyl)cyclopropyl]-thiophen-2-ylmethanol
SMILESOC(c1cccs1)[C@@H]1C[C@@H]1CCCCCl
InChIInChI=1S/C12H17ClOS/c13-6-2-1-4-9-8-10(9)12(14)11-5-3-7-15-11/h3,5,7,9-10,12,14H,1-2,4,6,8H2/t9-,10+,12?/m0/s1
InChIKeyVMVQSUKHCSMWNB-YPBKCWQDSA-N
XLogP3.83
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.79
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-2-chloro-1-thiophen-2-ylethanol
CID 15981658
cyclopentyl(thiophen-2-yl)methanol
CID 43753540
6-[hydroxy(thiophen-2-yl)methyl]cyclohex-3-ene-1-carboxylic acid
CID 43120546
5-chloro-2-thiophen-2-ylpentanoic acid
CID 11160300
(3-methylcyclopentyl)-thiophen-2-ylmethanol
CID 65401338
4-chloro-N-[(1R)-1-thiophen-2-ylethyl]butane-1-sulfonamide
CID 102676201
(S)-oxan-4-yl(thiophen-2-yl)methanol
CID 129368530
1,2-dithiophen-2-ylethane-1,2-diol
CID 11128014
5-chloro-N-(1-thiophen-2-ylethyl)pentanamide
CID 43347040
5-chloro-N-[(1R)-1-thiophen-2-ylethyl]pentanamide
CID 81408351
3-chloro-N-[cyclopentyl(thiophen-2-yl)methyl]propane-1-sulfonamide
CID 54877167
[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-thiophen-2-ylmethanol
CID 68902963

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(4-chlorobutyl)cyclopropyl]-thiophen-2-ylmethanol?
The IUPAC name of [(1R,2S)-2-(4-chlorobutyl)cyclopropyl]-thiophen-2-ylmethanol (CID 121002106) is [(1R,2S)-2-(4-chlorobutyl)cyclopropyl]-thiophen-2-ylmethanol.
What is the SMILES notation for [(1R,2S)-2-(4-chlorobutyl)cyclopropyl]-thiophen-2-ylmethanol?
The canonical SMILES for [(1R,2S)-2-(4-chlorobutyl)cyclopropyl]-thiophen-2-ylmethanol is OC(c1cccs1)[C@@H]1C[C@@H]1CCCCCl.
What is the InChIKey of [(1R,2S)-2-(4-chlorobutyl)cyclopropyl]-thiophen-2-ylmethanol?
The InChIKey is VMVQSUKHCSMWNB-YPBKCWQDSA-N. The full InChI is InChI=1S/C12H17ClOS/c13-6-2-1-4-9-8-10(9)12(14)11-5-3-7-15-11/h3,5,7,9-10,12,14H,1-2,4,6,8H2/t9-,10+,12?/m0/s1.
What are the key properties of [(1R,2S)-2-(4-chlorobutyl)cyclopropyl]-thiophen-2-ylmethanol?
[(1R,2S)-2-(4-chlorobutyl)cyclopropyl]-thiophen-2-ylmethanol has a molecular weight of 244.79 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(4-chlorobutyl)cyclopropyl]-thiophen-2-ylmethanol is sourced from PubChem (CID 121002106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).