3-[(3-bromophenyl)methyl]-3-chlorothietane

C10H10BrClS — CID 123511123

IUPAC3-[(3-bromophenyl)methyl]-3-chlorothietane
SMILESClC1(Cc2cccc(Br)c2)CSC1
InChIInChI=1S/C10H10BrClS/c11-9-3-1-2-8(4-9)5-10(12)6-13-7-10/h1-4H,5-7H2
InChIKeyYXPCDPCRRVOKDH-UHFFFAOYSA-N
MW277.61 g/mol
LogP3.72
Rot. Bonds2

About 3-[(3-bromophenyl)methyl]-3-chlorothietane

3-[(3-bromophenyl)methyl]-3-chlorothietane (PubChem CID 123511123) has the molecular formula C10H10BrClS and a molecular weight of 277.61 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl]-3-chlorothietane.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl]-3-chlorothietane
PubChem CID123511123
Molecular FormulaC10H10BrClS
Molecular Weight277.61 g/mol
Exact Mass275.94
IUPAC Name3-[(3-bromophenyl)methyl]-3-chlorothietane
SMILESClC1(Cc2cccc(Br)c2)CSC1
InChIInChI=1S/C10H10BrClS/c11-9-3-1-2-8(4-9)5-10(12)6-13-7-10/h1-4H,5-7H2
InChIKeyYXPCDPCRRVOKDH-UHFFFAOYSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.61
LogP ≤ 53.72
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

1-[(3-bromophenyl)methyl]cycloheptan-1-ol
CID 60797544
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6-[(3-bromophenyl)methyl]bicyclo[3.1.0]hexan-6-ol
CID 79331771
1-bromo-3-[(1-isocyanocyclobutyl)methyl]benzene
CID 176776885
3-[(3-bromophenyl)methyl]-3-ethylazetidine
CID 79451956
1-[(3-bromophenyl)methyl]-4-methylcyclohexan-1-amine
CID 60799051
1-(3-bromophenyl)-N-chloromethanamine
CID 90399369
1-bromo-3-ethylbenzene;methane
CID 158533972
(3-bromophenyl)methanamine;hydroiodide
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(3-bromophenyl)methylazanide;yttrium
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1-bromo-3-ethylbenzene;ethane
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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl]-3-chlorothietane?
The IUPAC name of 3-[(3-bromophenyl)methyl]-3-chlorothietane (CID 123511123) is 3-[(3-bromophenyl)methyl]-3-chlorothietane.
What is the SMILES notation for 3-[(3-bromophenyl)methyl]-3-chlorothietane?
The canonical SMILES for 3-[(3-bromophenyl)methyl]-3-chlorothietane is ClC1(Cc2cccc(Br)c2)CSC1.
What is the InChIKey of 3-[(3-bromophenyl)methyl]-3-chlorothietane?
The InChIKey is YXPCDPCRRVOKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClS/c11-9-3-1-2-8(4-9)5-10(12)6-13-7-10/h1-4H,5-7H2.
What are the key properties of 3-[(3-bromophenyl)methyl]-3-chlorothietane?
3-[(3-bromophenyl)methyl]-3-chlorothietane has a molecular weight of 277.61 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl]-3-chlorothietane is sourced from PubChem (CID 123511123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).