2-bromo-5-(prop-2-ynylsulfanylmethyl)thiophene

C8H7BrS2 — CID 130638425

IUPAC2-bromo-5-(prop-2-ynylsulfanylmethyl)thiophene
SMILESC#CCSCc1ccc(Br)s1
InChIInChI=1S/C8H7BrS2/c1-2-5-10-6-7-3-4-8(9)11-7/h1,3-4H,5-6H2
InChIKeyAFBSDPANJLBSRT-UHFFFAOYSA-N
MW247.18 g/mol
LogP3.38
Rot. Bonds3

About 2-bromo-5-(prop-2-ynylsulfanylmethyl)thiophene

2-bromo-5-(prop-2-ynylsulfanylmethyl)thiophene (PubChem CID 130638425) has the molecular formula C8H7BrS2 and a molecular weight of 247.18 g/mol. Its IUPAC name is 2-bromo-5-(prop-2-ynylsulfanylmethyl)thiophene.

Molecular Properties

Compound Name2-bromo-5-(prop-2-ynylsulfanylmethyl)thiophene
PubChem CID130638425
Molecular FormulaC8H7BrS2
Molecular Weight247.18 g/mol
Exact Mass245.92
IUPAC Name2-bromo-5-(prop-2-ynylsulfanylmethyl)thiophene
SMILESC#CCSCc1ccc(Br)s1
InChIInChI=1S/C8H7BrS2/c1-2-5-10-6-7-3-4-8(9)11-7/h1,3-4H,5-6H2
InChIKeyAFBSDPANJLBSRT-UHFFFAOYSA-N
XLogP3.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-bromothiophen-2-yl)methylsulfanyl]propan-2-amine
CID 66217511
N-[(5-bromothiophen-2-yl)methyl]pent-4-yn-1-amine
CID 115656497
1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766
(5-bromothiophen-2-yl)methanesulfinate
CID 175264944
3-[(5-bromothiophen-2-yl)methylsulfanyl]butan-1-amine
CID 66229801
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide
CID 8813969
2-[(5-bromothiophen-2-yl)methylsulfanyl]pyrazine
CID 63458979
4-[(5-bromothiophen-2-yl)methylsulfanyl]pyrimidine
CID 63696235
3-(2-amino-2-oxoethyl)sulfanyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]propanamide
CID 30874917
5-acetyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide
CID 30874958
3-[(5-bromothiophen-2-yl)methyl]pentan-3-amine
CID 62619965
2-bromo-5-(nitrosomethyl)thiophene
CID 57157580

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(prop-2-ynylsulfanylmethyl)thiophene?
The IUPAC name of 2-bromo-5-(prop-2-ynylsulfanylmethyl)thiophene (CID 130638425) is 2-bromo-5-(prop-2-ynylsulfanylmethyl)thiophene.
What is the SMILES notation for 2-bromo-5-(prop-2-ynylsulfanylmethyl)thiophene?
The canonical SMILES for 2-bromo-5-(prop-2-ynylsulfanylmethyl)thiophene is C#CCSCc1ccc(Br)s1.
What is the InChIKey of 2-bromo-5-(prop-2-ynylsulfanylmethyl)thiophene?
The InChIKey is AFBSDPANJLBSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrS2/c1-2-5-10-6-7-3-4-8(9)11-7/h1,3-4H,5-6H2.
What are the key properties of 2-bromo-5-(prop-2-ynylsulfanylmethyl)thiophene?
2-bromo-5-(prop-2-ynylsulfanylmethyl)thiophene has a molecular weight of 247.18 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(prop-2-ynylsulfanylmethyl)thiophene is sourced from PubChem (CID 130638425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).