2-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]furan

C12H19BrOS — CID 65016482

IUPAC2-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]furan
SMILESCC(C)(C)C(CBr)CSCc1ccco1
InChIInChI=1S/C12H19BrOS/c1-12(2,3)10(7-13)8-15-9-11-5-4-6-14-11/h4-6,10H,7-9H2,1-3H3
InChIKeyJCPKPSBQSVIJJP-UHFFFAOYSA-N
MW291.25 g/mol
LogP4.57
Rot. Bonds5

About 2-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]furan

2-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]furan (PubChem CID 65016482) has the molecular formula C12H19BrOS and a molecular weight of 291.25 g/mol. Its IUPAC name is 2-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]furan.

Molecular Properties

Compound Name2-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]furan
PubChem CID65016482
Molecular FormulaC12H19BrOS
Molecular Weight291.25 g/mol
Exact Mass290.03
IUPAC Name2-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]furan
SMILESCC(C)(C)C(CBr)CSCc1ccco1
InChIInChI=1S/C12H19BrOS/c1-12(2,3)10(7-13)8-15-9-11-5-4-6-14-11/h4-6,10H,7-9H2,1-3H3
InChIKeyJCPKPSBQSVIJJP-UHFFFAOYSA-N
XLogP4.57
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 54.57
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

2-(furan-2-ylmethyl)-3,3-dimethylbutan-1-amine
CID 83138308
1-(4-ethylphenyl)-2-(furan-2-ylmethylsulfanyl)ethanamine
CID 64610510
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,3-dimethylbutan-1-amine
CID 60690765
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-methylbutan-2-amine
CID 62578853
4-(furan-2-ylmethylsulfanyl)butan-2-amine
CID 64611326
1-(4-fluorophenyl)-2-(furan-2-ylmethylsulfanyl)ethanamine
CID 107524245
N-[2-(furan-2-ylmethylsulfanyl)-1-phenylethyl]propan-1-amine
CID 64609476
2-[(2-methylphenyl)methylsulfanylmethyl]furan
CID 78761613
N-[1-cyclopropyl-2-(furan-2-ylmethylsulfanyl)ethyl]propan-1-amine
CID 64612353
2-(furan-2-ylmethylsulfanyl)-N-(3-methylbutan-2-yl)acetamide
CID 112780782
1-(2,4-dimethylphenyl)-2-(furan-2-ylmethylsulfanyl)-N-methylethanamine
CID 64609482
1-(1-adamantyl)-2-(furan-2-ylmethylsulfanyl)-N-methylethanamine
CID 64609702

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]furan?
The IUPAC name of 2-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]furan (CID 65016482) is 2-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]furan.
What is the SMILES notation for 2-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]furan?
The canonical SMILES for 2-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]furan is CC(C)(C)C(CBr)CSCc1ccco1.
What is the InChIKey of 2-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]furan?
The InChIKey is JCPKPSBQSVIJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrOS/c1-12(2,3)10(7-13)8-15-9-11-5-4-6-14-11/h4-6,10H,7-9H2,1-3H3.
What are the key properties of 2-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]furan?
2-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]furan has a molecular weight of 291.25 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]furan is sourced from PubChem (CID 65016482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).