3-bromo-2-[(4-propan-2-ylphenyl)sulfanylmethyl]thiophene

C14H15BrS2 — CID 63458411

IUPAC3-bromo-2-[(4-propan-2-ylphenyl)sulfanylmethyl]thiophene
SMILESCC(C)c1ccc(SCc2sccc2Br)cc1
InChIInChI=1S/C14H15BrS2/c1-10(2)11-3-5-12(6-4-11)17-9-14-13(15)7-8-16-14/h3-8,10H,9H2,1-2H3
InChIKeySBVRMBPJPFRVKG-UHFFFAOYSA-N
MW327.31 g/mol
LogP5.93
Rot. Bonds4

About 3-bromo-2-[(4-propan-2-ylphenyl)sulfanylmethyl]thiophene

3-bromo-2-[(4-propan-2-ylphenyl)sulfanylmethyl]thiophene (PubChem CID 63458411) has the molecular formula C14H15BrS2 and a molecular weight of 327.31 g/mol. Its IUPAC name is 3-bromo-2-[(4-propan-2-ylphenyl)sulfanylmethyl]thiophene.

Molecular Properties

Compound Name3-bromo-2-[(4-propan-2-ylphenyl)sulfanylmethyl]thiophene
PubChem CID63458411
Molecular FormulaC14H15BrS2
Molecular Weight327.31 g/mol
Exact Mass325.98
IUPAC Name3-bromo-2-[(4-propan-2-ylphenyl)sulfanylmethyl]thiophene
SMILESCC(C)c1ccc(SCc2sccc2Br)cc1
InChIInChI=1S/C14H15BrS2/c1-10(2)11-3-5-12(6-4-11)17-9-14-13(15)7-8-16-14/h3-8,10H,9H2,1-2H3
InChIKeySBVRMBPJPFRVKG-UHFFFAOYSA-N
XLogP5.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.31
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 63456752
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CID 79150234
N-[[3-[(3-bromothiophen-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine
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3-bromo-4-[(4-propan-2-ylphenyl)sulfanylmethyl]aniline
CID 60792147
1-(4-bromophenyl)sulfanyl-3-(3-bromothiophen-2-yl)-N-methylpropan-2-amine
CID 66056486
2-chloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-thiadiazole
CID 80607278
(3-bromothiophen-2-yl)-(4-propan-2-ylphenyl)methanamine
CID 63796873
3-bromo-2-(butylsulfanylmethyl)thiophene
CID 63456592
3-bromo-2-[(4-chlorophenyl)methylsulfanylmethyl]thiophene
CID 114791424
(2R)-3-[(3-bromothiophen-2-yl)methylsulfanyl]propane-1,2-diol
CID 97049222
(1S)-1-[4-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine
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CID 64643467

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(4-propan-2-ylphenyl)sulfanylmethyl]thiophene?
The IUPAC name of 3-bromo-2-[(4-propan-2-ylphenyl)sulfanylmethyl]thiophene (CID 63458411) is 3-bromo-2-[(4-propan-2-ylphenyl)sulfanylmethyl]thiophene.
What is the SMILES notation for 3-bromo-2-[(4-propan-2-ylphenyl)sulfanylmethyl]thiophene?
The canonical SMILES for 3-bromo-2-[(4-propan-2-ylphenyl)sulfanylmethyl]thiophene is CC(C)c1ccc(SCc2sccc2Br)cc1.
What is the InChIKey of 3-bromo-2-[(4-propan-2-ylphenyl)sulfanylmethyl]thiophene?
The InChIKey is SBVRMBPJPFRVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrS2/c1-10(2)11-3-5-12(6-4-11)17-9-14-13(15)7-8-16-14/h3-8,10H,9H2,1-2H3.
What are the key properties of 3-bromo-2-[(4-propan-2-ylphenyl)sulfanylmethyl]thiophene?
3-bromo-2-[(4-propan-2-ylphenyl)sulfanylmethyl]thiophene has a molecular weight of 327.31 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(4-propan-2-ylphenyl)sulfanylmethyl]thiophene is sourced from PubChem (CID 63458411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).