1-chloro-5-(5-methylthiophen-2-yl)pentan-2-one

C10H13ClOS — CID 122630077

IUPAC1-chloro-5-(5-methylthiophen-2-yl)pentan-2-one
SMILESCc1ccc(CCCC(=O)CCl)s1
InChIInChI=1S/C10H13ClOS/c1-8-5-6-10(13-8)4-2-3-9(12)7-11/h5-6H,2-4,7H2,1H3
InChIKeyDBFNRGQQAQQGMX-UHFFFAOYSA-N
MW216.73 g/mol
LogP3.19
Rot. Bonds5

About 1-chloro-5-(5-methylthiophen-2-yl)pentan-2-one

1-chloro-5-(5-methylthiophen-2-yl)pentan-2-one (PubChem CID 122630077) has the molecular formula C10H13ClOS and a molecular weight of 216.73 g/mol. Its IUPAC name is 1-chloro-5-(5-methylthiophen-2-yl)pentan-2-one.

Molecular Properties

Compound Name1-chloro-5-(5-methylthiophen-2-yl)pentan-2-one
PubChem CID122630077
Molecular FormulaC10H13ClOS
Molecular Weight216.73 g/mol
Exact Mass216.04
IUPAC Name1-chloro-5-(5-methylthiophen-2-yl)pentan-2-one
SMILESCc1ccc(CCCC(=O)CCl)s1
InChIInChI=1S/C10H13ClOS/c1-8-5-6-10(13-8)4-2-3-9(12)7-11/h5-6H,2-4,7H2,1H3
InChIKeyDBFNRGQQAQQGMX-UHFFFAOYSA-N
XLogP3.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.73
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(5-methylthiophen-2-yl)butanethioamide
CID 83929284
3-(5-methylthiophen-2-yl)propane-1-thiol
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CID 119433722
2-chloro-N-methyl-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 166403146
2-(5-methylthiophen-2-yl)ethanethiol
CID 55274892
4-(5-methylthiophen-2-yl)-N-(pyrrolidin-2-ylmethyl)butanamide
CID 119514194
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(5-methylthiophen-2-yl)butan-1-one
CID 124590420
5-[[4-(5-methylthiophen-2-yl)butanoylamino]methyl]thiophene-2-carboxylic acid
CID 122110444
1-(5-bromothiophen-2-yl)heptan-4-one
CID 64520932
N-[(1-hydroxycyclobutyl)methyl]-4-(5-methylthiophen-2-yl)butanamide
CID 111859435
N-[1-(aminomethyl)cyclopentyl]-4-(5-methylthiophen-2-yl)butanamide
CID 119568060
(2R)-4-methyl-2-[4-(5-methylthiophen-2-yl)butanoylamino]pentanoic acid
CID 119364370

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-(5-methylthiophen-2-yl)pentan-2-one?
The IUPAC name of 1-chloro-5-(5-methylthiophen-2-yl)pentan-2-one (CID 122630077) is 1-chloro-5-(5-methylthiophen-2-yl)pentan-2-one.
What is the SMILES notation for 1-chloro-5-(5-methylthiophen-2-yl)pentan-2-one?
The canonical SMILES for 1-chloro-5-(5-methylthiophen-2-yl)pentan-2-one is Cc1ccc(CCCC(=O)CCl)s1.
What is the InChIKey of 1-chloro-5-(5-methylthiophen-2-yl)pentan-2-one?
The InChIKey is DBFNRGQQAQQGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClOS/c1-8-5-6-10(13-8)4-2-3-9(12)7-11/h5-6H,2-4,7H2,1H3.
What are the key properties of 1-chloro-5-(5-methylthiophen-2-yl)pentan-2-one?
1-chloro-5-(5-methylthiophen-2-yl)pentan-2-one has a molecular weight of 216.73 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-(5-methylthiophen-2-yl)pentan-2-one is sourced from PubChem (CID 122630077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).