4-chloro-3,3-dimethyl-1-[(5-methylthiophen-3-yl)methyl]pyrrolidine

C12H18ClNS — CID 130770092

IUPAC4-chloro-3,3-dimethyl-1-[(5-methylthiophen-3-yl)methyl]pyrrolidine
SMILESCc1cc(CN2CC(Cl)C(C)(C)C2)cs1
InChIInChI=1S/C12H18ClNS/c1-9-4-10(7-15-9)5-14-6-11(13)12(2,3)8-14/h4,7,11H,5-6,8H2,1-3H3
InChIKeyLABOWASJZJDLQG-UHFFFAOYSA-N
MW243.80 g/mol
LogP3.51
Rot. Bonds2

About 4-chloro-3,3-dimethyl-1-[(5-methylthiophen-3-yl)methyl]pyrrolidine

4-chloro-3,3-dimethyl-1-[(5-methylthiophen-3-yl)methyl]pyrrolidine (PubChem CID 130770092) has the molecular formula C12H18ClNS and a molecular weight of 243.80 g/mol. Its IUPAC name is 4-chloro-3,3-dimethyl-1-[(5-methylthiophen-3-yl)methyl]pyrrolidine.

Molecular Properties

Compound Name4-chloro-3,3-dimethyl-1-[(5-methylthiophen-3-yl)methyl]pyrrolidine
PubChem CID130770092
Molecular FormulaC12H18ClNS
Molecular Weight243.80 g/mol
Exact Mass243.08
IUPAC Name4-chloro-3,3-dimethyl-1-[(5-methylthiophen-3-yl)methyl]pyrrolidine
SMILESCc1cc(CN2CC(Cl)C(C)(C)C2)cs1
InChIInChI=1S/C12H18ClNS/c1-9-4-10(7-15-9)5-14-6-11(13)12(2,3)8-14/h4,7,11H,5-6,8H2,1-3H3
InChIKeyLABOWASJZJDLQG-UHFFFAOYSA-N
XLogP3.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.80
LogP ≤ 53.51
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

1-[(5-bromothiophen-3-yl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120774960
4,4-dimethyl-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-3-ol
CID 139020668
[4-[(5-bromothiophen-3-yl)methyl]-6,6-dimethylmorpholin-2-yl]methanol
CID 114779935
4-bromo-3,3-dimethyl-1-(thiophen-3-ylmethyl)pyrrolidine
CID 130892965
ethane;4-ethyl-2-methylthiophene
CID 143587755
4-chloro-1-(2-methoxypropyl)-3,3-dimethylpyrrolidine
CID 130863604
1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid
CID 5081554
1-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidin-3-ol
CID 121207278
2-(1-benzyl-4,4-dimethylpyrrolidin-3-yl)ethanamine
CID 70113914
(3R)-1-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidin-3-ol
CID 129349125
4-(3-chloropentyl)-2-methylthiophene
CID 65102068
1-N-[(5-methylthiophen-3-yl)methyl]cyclobutane-1,3-diamine
CID 127006298

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,3-dimethyl-1-[(5-methylthiophen-3-yl)methyl]pyrrolidine?
The IUPAC name of 4-chloro-3,3-dimethyl-1-[(5-methylthiophen-3-yl)methyl]pyrrolidine (CID 130770092) is 4-chloro-3,3-dimethyl-1-[(5-methylthiophen-3-yl)methyl]pyrrolidine.
What is the SMILES notation for 4-chloro-3,3-dimethyl-1-[(5-methylthiophen-3-yl)methyl]pyrrolidine?
The canonical SMILES for 4-chloro-3,3-dimethyl-1-[(5-methylthiophen-3-yl)methyl]pyrrolidine is Cc1cc(CN2CC(Cl)C(C)(C)C2)cs1.
What is the InChIKey of 4-chloro-3,3-dimethyl-1-[(5-methylthiophen-3-yl)methyl]pyrrolidine?
The InChIKey is LABOWASJZJDLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNS/c1-9-4-10(7-15-9)5-14-6-11(13)12(2,3)8-14/h4,7,11H,5-6,8H2,1-3H3.
What are the key properties of 4-chloro-3,3-dimethyl-1-[(5-methylthiophen-3-yl)methyl]pyrrolidine?
4-chloro-3,3-dimethyl-1-[(5-methylthiophen-3-yl)methyl]pyrrolidine has a molecular weight of 243.80 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,3-dimethyl-1-[(5-methylthiophen-3-yl)methyl]pyrrolidine is sourced from PubChem (CID 130770092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).