2-[(4-bromophenyl)methylsulfanyl]-1-cyclopenta-1,3-dien-1-ylethanone

C14H13BrOS — CID 15514440

IUPAC2-[(4-bromophenyl)methylsulfanyl]-1-cyclopenta-1,3-dien-1-ylethanone
SMILESO=C(CSCc1ccc(Br)cc1)C1=CC=CC1
InChIInChI=1S/C14H13BrOS/c15-13-7-5-11(6-8-13)9-17-10-14(16)12-3-1-2-4-12/h1-3,5-8H,4,9-10H2
InChIKeyIBCPYPOWRBFDDA-UHFFFAOYSA-N
MW309.23 g/mol
LogP4.14
Rot. Bonds5

About 2-[(4-bromophenyl)methylsulfanyl]-1-cyclopenta-1,3-dien-1-ylethanone

2-[(4-bromophenyl)methylsulfanyl]-1-cyclopenta-1,3-dien-1-ylethanone (PubChem CID 15514440) has the molecular formula C14H13BrOS and a molecular weight of 309.23 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-1-cyclopenta-1,3-dien-1-ylethanone.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-1-cyclopenta-1,3-dien-1-ylethanone
PubChem CID15514440
Molecular FormulaC14H13BrOS
Molecular Weight309.23 g/mol
Exact Mass307.99
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-1-cyclopenta-1,3-dien-1-ylethanone
SMILESO=C(CSCc1ccc(Br)cc1)C1=CC=CC1
InChIInChI=1S/C14H13BrOS/c15-13-7-5-11(6-8-13)9-17-10-14(16)12-3-1-2-4-12/h1-3,5-8H,4,9-10H2
InChIKeyIBCPYPOWRBFDDA-UHFFFAOYSA-N
XLogP4.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-1-cyclopenta-1,3-dien-1-ylethanone?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-1-cyclopenta-1,3-dien-1-ylethanone (CID 15514440) is 2-[(4-bromophenyl)methylsulfanyl]-1-cyclopenta-1,3-dien-1-ylethanone.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-1-cyclopenta-1,3-dien-1-ylethanone?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-1-cyclopenta-1,3-dien-1-ylethanone is O=C(CSCc1ccc(Br)cc1)C1=CC=CC1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-1-cyclopenta-1,3-dien-1-ylethanone?
The InChIKey is IBCPYPOWRBFDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrOS/c15-13-7-5-11(6-8-13)9-17-10-14(16)12-3-1-2-4-12/h1-3,5-8H,4,9-10H2.
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-1-cyclopenta-1,3-dien-1-ylethanone?
2-[(4-bromophenyl)methylsulfanyl]-1-cyclopenta-1,3-dien-1-ylethanone has a molecular weight of 309.23 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-1-cyclopenta-1,3-dien-1-ylethanone is sourced from PubChem (CID 15514440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).