3-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]thiophene

C14H21ClS — CID 63472632

IUPAC3-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]thiophene
SMILESCC(C)C1CCC(Cl)C(Cc2ccsc2)C1
InChIInChI=1S/C14H21ClS/c1-10(2)12-3-4-14(15)13(8-12)7-11-5-6-16-9-11/h5-6,9-10,12-14H,3-4,7-8H2,1-2H3
InChIKeyNMXLKGUMBUGNBD-UHFFFAOYSA-N
MW256.84 g/mol
LogP4.97
Rot. Bonds3

About 3-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]thiophene

3-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]thiophene (PubChem CID 63472632) has the molecular formula C14H21ClS and a molecular weight of 256.84 g/mol. Its IUPAC name is 3-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]thiophene.

Molecular Properties

Compound Name3-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]thiophene
PubChem CID63472632
Molecular FormulaC14H21ClS
Molecular Weight256.84 g/mol
Exact Mass256.11
IUPAC Name3-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]thiophene
SMILESCC(C)C1CCC(Cl)C(Cc2ccsc2)C1
InChIInChI=1S/C14H21ClS/c1-10(2)12-3-4-14(15)13(8-12)7-11-5-6-16-9-11/h5-6,9-10,12-14H,3-4,7-8H2,1-2H3
InChIKeyNMXLKGUMBUGNBD-UHFFFAOYSA-N
XLogP4.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.84
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-dichloro-2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]benzene
CID 55191506
2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-1,4-difluorobenzene
CID 63472251
2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-4-propan-2-ylcyclohexan-1-amine
CID 63493524
2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-1,3,5-trimethylbenzene
CID 63471293
4-propan-2-yl-N-(thiophen-3-ylmethyl)cyclohexan-1-amine
CID 63247711
N-methyl-1-(4-propan-2-ylcyclohexyl)-2-thiophen-3-ylethanamine
CID 65423218
N-ethyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-4-propan-2-ylcyclohexan-1-amine
CID 63482196
N-[[2-(thiophen-3-ylmethyl)cyclohexyl]methyl]propan-2-amine
CID 81024765
(1R,2R,4S)-2-[(4-chlorophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine
CID 99949065
2-methyl-N-[[2-(thiophen-3-ylmethyl)cycloheptyl]methyl]propan-1-amine
CID 81025637
3-cyclopropyl-1-thiophen-3-ylbutan-2-amine
CID 83155210
[(1S,2S)-2,5-di(propan-2-yl)cyclohexyl]methylbenzene
CID 158591556

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]thiophene?
The IUPAC name of 3-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]thiophene (CID 63472632) is 3-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]thiophene.
What is the SMILES notation for 3-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]thiophene?
The canonical SMILES for 3-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]thiophene is CC(C)C1CCC(Cl)C(Cc2ccsc2)C1.
What is the InChIKey of 3-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]thiophene?
The InChIKey is NMXLKGUMBUGNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClS/c1-10(2)12-3-4-14(15)13(8-12)7-11-5-6-16-9-11/h5-6,9-10,12-14H,3-4,7-8H2,1-2H3.
What are the key properties of 3-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]thiophene?
3-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]thiophene has a molecular weight of 256.84 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]thiophene is sourced from PubChem (CID 63472632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).