3-[3,3-bis(chloromethyl)-5-methylhexyl]thiophene

C13H20Cl2S — CID 79447206

IUPAC3-[3,3-bis(chloromethyl)-5-methylhexyl]thiophene
SMILESCC(C)CC(CCl)(CCl)CCc1ccsc1
InChIInChI=1S/C13H20Cl2S/c1-11(2)7-13(9-14,10-15)5-3-12-4-6-16-8-12/h4,6,8,11H,3,5,7,9-10H2,1-2H3
InChIKeyWBKSORUKAKGXLM-UHFFFAOYSA-N
MW279.28 g/mol
LogP5.19
Rot. Bonds7

About 3-[3,3-bis(chloromethyl)-5-methylhexyl]thiophene

3-[3,3-bis(chloromethyl)-5-methylhexyl]thiophene (PubChem CID 79447206) has the molecular formula C13H20Cl2S and a molecular weight of 279.28 g/mol. Its IUPAC name is 3-[3,3-bis(chloromethyl)-5-methylhexyl]thiophene.

Molecular Properties

Compound Name3-[3,3-bis(chloromethyl)-5-methylhexyl]thiophene
PubChem CID79447206
Molecular FormulaC13H20Cl2S
Molecular Weight279.28 g/mol
Exact Mass278.07
IUPAC Name3-[3,3-bis(chloromethyl)-5-methylhexyl]thiophene
SMILESCC(C)CC(CCl)(CCl)CCc1ccsc1
InChIInChI=1S/C13H20Cl2S/c1-11(2)7-13(9-14,10-15)5-3-12-4-6-16-8-12/h4,6,8,11H,3,5,7,9-10H2,1-2H3
InChIKeyWBKSORUKAKGXLM-UHFFFAOYSA-N
XLogP5.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.28
LogP ≤ 55.19
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

3-[3-(chloromethyl)-3-ethylpentyl]thiophene
CID 66034934
3-[2,2-bis(bromomethyl)-4-methylpentyl]thiophene
CID 79453120
2-ethyl-2-(2-thiophen-3-ylethyl)propane-1,3-diol
CID 79450472
3,4-dimethyl-1-thiophen-3-ylpentan-3-ol
CID 65146406
3-[4-chloro-3-(chloromethyl)-3-(4-chlorophenyl)butyl]thiophene
CID 79453047
3-(6,6-dimethylheptyl)thiophene
CID 174801737
2-methyl-1-(propan-2-ylamino)-4-thiophen-3-ylbutan-2-ol
CID 66038197
3-[4-chloro-3-(chloromethyl)butyl]thiophene
CID 79448287
3-ethyl-1-thiophen-3-ylheptan-3-amine
CID 65020365
azane;3-(6,6-dimethylheptyl)thiophene
CID 174801736
azane;3-propylthiophene
CID 174446539
1-chloro-4-methyl-N-(2-thiophen-3-ylethyl)pentan-3-amine
CID 106353903

Frequently Asked Questions

What is the IUPAC name of 3-[3,3-bis(chloromethyl)-5-methylhexyl]thiophene?
The IUPAC name of 3-[3,3-bis(chloromethyl)-5-methylhexyl]thiophene (CID 79447206) is 3-[3,3-bis(chloromethyl)-5-methylhexyl]thiophene.
What is the SMILES notation for 3-[3,3-bis(chloromethyl)-5-methylhexyl]thiophene?
The canonical SMILES for 3-[3,3-bis(chloromethyl)-5-methylhexyl]thiophene is CC(C)CC(CCl)(CCl)CCc1ccsc1.
What is the InChIKey of 3-[3,3-bis(chloromethyl)-5-methylhexyl]thiophene?
The InChIKey is WBKSORUKAKGXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20Cl2S/c1-11(2)7-13(9-14,10-15)5-3-12-4-6-16-8-12/h4,6,8,11H,3,5,7,9-10H2,1-2H3.
What are the key properties of 3-[3,3-bis(chloromethyl)-5-methylhexyl]thiophene?
3-[3,3-bis(chloromethyl)-5-methylhexyl]thiophene has a molecular weight of 279.28 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-bis(chloromethyl)-5-methylhexyl]thiophene is sourced from PubChem (CID 79447206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).